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PUBCHEM-ZINC06474446
MMsINC code: MMs03754404
Type:
Ionized
Formula:
C
2
9
H
3
6
N
5
O
3
+
SMILES:
O1CC[NH+](CC1)CCN(C(C(=O)NC1CCCC1)c1ccncc1)C(=O)c1[nH]c(cc1)
-c1ccccc1
InChI:
InChI=1/C29H35N5O3/c35-28(31-24-8-4-5-9-24)27(23-12-14-30-15-13-23)34(17-16-33-18-20-37-21-19-33)29(36)26-11-10-25(32-26)22-6-2-1-3-7-22/h1-3,6-7,10-15,24,27,32H,4-5,8-9,16-21H2,(H,31,35)/p+1/t27-/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=115.541 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 502.639 g/mol
logS: -4.21957
SlogP: 2.3296
Reactive groups: 0
Topological Properties
Globularity: 0.140597
Sterimol/B1: 2.97946
Sterimol/B2: 3.69706
Sterimol/B3: 6.36449
Sterimol/B4: 10.3788
Sterimol/L: 18.4119
Surface and Volume Properties
Accessible surface: 817.069
Positive charged surface: 581.848
Negative charged surface: 235.221
Volume: 506.875
Hydrophobic surface: 696.295
Hydrophilic surface: 120.774
Pharmacophoric Properties
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Acid groups: 0
Basic groups: 1
Chiral centers: 1
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 1
Oprea's lead like rule: 0
search links for this molecule:
Parent related molecule:
MMs03754403
PUBCHEM-ZINC06474446