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MMsINC code: MMs01181784

Type: Neutral
Formula: C₂₀H₂₇N₃O₂

SMILES:

O1CCN(CC1)CCN(C(=O)C1CC1)Cc1n(c2c(c1)cccc2)C

InChI:

InChI=1/C20H27N3O2/c1-21-18(14-17-4-2-3-5-19(17)21)15-23(20(24)16-6-7-16)9-8-22-10-12-25-13-11-22/h2-5,14,16H,6-13,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3039 kcal/mol

Physical Properties
Molecular Weight: 341.455 g/mol	logS: -2.26008	SlogP: 2.8747	Reactive groups: 0

Topological Properties
Globularity: 0.12478	Sterimol/B1: 2.05083	Sterimol/B2: 5.08602	Sterimol/B3: 6.3577
Sterimol/B4: 6.5688	Sterimol/L: 16.7903

Surface and Volume Properties
Accessible surface: 611.158	Positive charged surface: 452.442	Negative charged surface: 155.37	Volume: 354.25
Hydrophobic surface: 532.848	Hydrophilic surface: 78.31

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs01181785
COMGENEX-ZINC06687453