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CHEMDIV-ZINC02469359
MMsINC code: MMs00879034
Type:
Ionized
Formula:
C
2
6
H
3
1
N
4
O
2
+
SMILES:
O=C1N(C)C(C(c2c1cccc2)C(=O)NCCC[NH+]1CCCC1)c1c2c([nH]c1)cccc
2
InChI:
InChI=1/C26H30N4O2/c1-29-24(21-17-28-22-12-5-4-9-18(21)22)23(19-10-2-3-11-20(19)26(29)32)25(31)27-13-8-16-30-14-6-7-15-30/h2-5,9-12,17,23-24,28H,6-8,13-16H2,1H3,(H,27,31)/p+1/t23-,24+/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=61.3984 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 431.56 g/mol
logS: -4.34147
SlogP: 2.3589
Reactive groups: 0
Topological Properties
Globularity: 0.106732
Sterimol/B1: 2.05855
Sterimol/B2: 5.55941
Sterimol/B3: 7.39284
Sterimol/B4: 7.93475
Sterimol/L: 19.1756
Surface and Volume Properties
Accessible surface: 741.502
Positive charged surface: 530.67
Negative charged surface: 208.323
Volume: 437.75
Hydrophobic surface: 614.533
Hydrophilic surface: 126.969
Pharmacophoric Properties
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Acid groups: 0
Basic groups: 1
Chiral centers: 2
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 0
Oprea's lead like rule: 1
search links for this molecule:
Parent related molecule:
MMs00879033
CHEMDIV-ZINC02469359