MMsINC Database Search


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MMsINC code: MMs00402922

Type: Neutral
Formula: C₂₅H₂₇N₃O₂

SMILES:

O=C(NC1CCN(CC1)CC(=O)Nc1c2c(ccc1)cccc2)Cc1ccccc1

InChI:

InChI=1/C25H27N3O2/c29-24(17-19-7-2-1-3-8-19)26-21-13-15-28(16-14-21)18-25(30)27-23-12-6-10-20-9-4-5-11-22(20)23/h1-12,21H,13-18H2,(H,26,29)(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.389 kcal/mol

Physical Properties
Molecular Weight: 401.51 g/mol	logS: -5.91706	SlogP: 3.60157	Reactive groups: 0

Topological Properties
Globularity: 0.0606594	Sterimol/B1: 3.02599	Sterimol/B2: 3.56962	Sterimol/B3: 6.02422
Sterimol/B4: 7.85684	Sterimol/L: 20.9865

Surface and Volume Properties
Accessible surface: 724.462	Positive charged surface: 468.752	Negative charged surface: 245.152	Volume: 401.125
Hydrophobic surface: 659.365	Hydrophilic surface: 65.097

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00402923
ASINEX-ZINC04909185