MMsINC Database Search


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MMsINC code: MMs01132429

Type: Ionized
Formula: C₂₃H₃₇N₃O₃+2

SMILES:

O1CC[NH+](CC1)CC[NH+](Cc1n(ccc1)Cc1cc(OC)ccc1)C(CO)(C)C

InChI:

InChI=1/C23H35N3O3/c1-23(2,19-27)26(11-10-24-12-14-29-15-13-24)18-21-7-5-9-25(21)17-20-6-4-8-22(16-20)28-3/h4-9,16,27H,10-15,17-19H2,1-3H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.996 kcal/mol

Physical Properties
Molecular Weight: 403.567 g/mol	logS: -2.15723	SlogP: 0.1487	Reactive groups: 0

Topological Properties
Globularity: 0.17083	Sterimol/B1: 2.89298	Sterimol/B2: 3.24492	Sterimol/B3: 6.51318
Sterimol/B4: 8.63261	Sterimol/L: 17.2103

Surface and Volume Properties
Accessible surface: 696.803	Positive charged surface: 552.881	Negative charged surface: 143.922	Volume: 431.125
Hydrophobic surface: 580.037	Hydrophilic surface: 116.766

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs01132428
COMGENEX-ZINC04357872