MMsINC Database Search


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MMsINC code: MMs01042732

Type: Neutral
Formula: C₂₁H₂₇ClN₄O

SMILES:

Clc1ccccc1NC(=O)NCCCN1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C21H27ClN4O/c22-19-9-4-5-10-20(19)24-21(27)23-11-6-12-25-13-15-26(16-14-25)17-18-7-2-1-3-8-18/h1-5,7-10H,6,11-17H2,(H2,23,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6132 kcal/mol

Physical Properties
Molecular Weight: 386.927 g/mol	logS: -4.07677	SlogP: 3.9358	Reactive groups: 0

Topological Properties
Globularity: 0.0277204	Sterimol/B1: 2.56421	Sterimol/B2: 3.04089	Sterimol/B3: 4.15815
Sterimol/B4: 7.85566	Sterimol/L: 21.4305

Surface and Volume Properties
Accessible surface: 704.415	Positive charged surface: 466.1	Negative charged surface: 238.315	Volume: 380.375
Hydrophobic surface: 638.505	Hydrophilic surface: 65.91

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

MMs01042733
CHEMDIV-ZINC06819219