MMsINC Database Search


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MMsINC code: MMs00658833

Type: Neutral
Formula: C₂₀H₁₈ClN₃O

SMILES:

Clc1c2nc(cc(c2ccc1)C(=O)NC1CCCC1)-c1ccncc1

InChI:

InChI=1/C20H18ClN3O/c21-17-7-3-6-15-16(20(25)23-14-4-1-2-5-14)12-18(24-19(15)17)13-8-10-22-11-9-13/h3,6-12,14H,1-2,4-5H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5999 kcal/mol

Physical Properties
Molecular Weight: 351.837 g/mol	logS: -4.9468	SlogP: 4.6226	Reactive groups: 0

Topological Properties
Globularity: 0.0433615	Sterimol/B1: 2.51893	Sterimol/B2: 3.48668	Sterimol/B3: 3.5204
Sterimol/B4: 11.0124	Sterimol/L: 14.9849

Surface and Volume Properties
Accessible surface: 599.205	Positive charged surface: 357.712	Negative charged surface: 230.422	Volume: 331.25
Hydrophobic surface: 538.617	Hydrophilic surface: 60.588

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.