MMsINC Database Search


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MMsINC code: MMs03500689

Type: Neutral
Formula: C₂₀H₂₁ClN₄O

SMILES:

Clc1ccccc1CN(CCCn1ccnc1)C(=O)Nc1ccccc1

InChI:

InChI=1/C20H21ClN4O/c21-19-10-5-4-7-17(19)15-25(13-6-12-24-14-11-22-16-24)20(26)23-18-8-2-1-3-9-18/h1-5,7-11,14,16H,6,12-13,15H2,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3522 kcal/mol

Physical Properties
Molecular Weight: 368.868 g/mol	logS: -4.31873	SlogP: 5.1937	Reactive groups: 0

Topological Properties
Globularity: 0.0705245	Sterimol/B1: 2.45708	Sterimol/B2: 3.11564	Sterimol/B3: 3.58697
Sterimol/B4: 10.7298	Sterimol/L: 16.3149

Surface and Volume Properties
Accessible surface: 624.919	Positive charged surface: 395.2	Negative charged surface: 229.718	Volume: 353
Hydrophobic surface: 554.838	Hydrophilic surface: 70.081

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.