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IBS-ZINC03985182
MMsINC code: MMs01873374
Type:
Ionized
Formula:
C
2
3
H
2
9
N
4
O
4
+
SMILES:
O(C)c1cc2c3c([nH]c2cc1)C([NH2+]CC3)C1C(=O)N(C2CCCCCC2)C(=O)N
C1=O
InChI:
InChI=1/C23H28N4O4/c1-31-14-8-9-17-16(12-14)15-10-11-24-20(19(15)25-17)18-21(28)26-23(30)27(22(18)29)13-6-4-2-3-5-7-13/h8-9,12-13,18,20,24-25H,2-7,10-11H2,1H3,(H,26,28,30)/p+1/t18-,20-/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=5.95641 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 425.509 g/mol
logS: -4.35216
SlogP: 1.84997
Reactive groups: 0
Topological Properties
Globularity: 0.140208
Sterimol/B1: 2.57413
Sterimol/B2: 4.0296
Sterimol/B3: 4.60122
Sterimol/B4: 9.26389
Sterimol/L: 16.7429
Surface and Volume Properties
Accessible surface: 677.876
Positive charged surface: 510.215
Negative charged surface: 162.93
Volume: 403.125
Hydrophobic surface: 512.545
Hydrophilic surface: 165.331
Pharmacophoric Properties
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
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:
MMs01873373
IBS-ZINC03985182