MMsINC Database Search


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MMsINC code: MMs00956479

Type: Neutral
Formula: C₂₀H₂₅ClN₄O

SMILES:

Clc1ccccc1NC(=O)NCCCN1CCN(CC1)c1ccccc1

InChI:

InChI=1/C20H25ClN4O/c21-18-9-4-5-10-19(18)23-20(26)22-11-6-12-24-13-15-25(16-14-24)17-7-2-1-3-8-17/h1-5,7-10H,6,11-16H2,(H2,22,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.19 kcal/mol

Physical Properties
Molecular Weight: 372.9 g/mol	logS: -4.13273	SlogP: 3.6738	Reactive groups: 0

Topological Properties
Globularity: 0.0287564	Sterimol/B1: 3.34246	Sterimol/B2: 3.60728	Sterimol/B3: 3.88126
Sterimol/B4: 5.33254	Sterimol/L: 22.6232

Surface and Volume Properties
Accessible surface: 672.913	Positive charged surface: 431.67	Negative charged surface: 241.242	Volume: 365.625
Hydrophobic surface: 600.602	Hydrophilic surface: 72.311

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs00956480
CHEMDIV-ZINC04792249