MMsINC Database Search


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MMsINC code: MMs03155831

Type: Neutral
Formula: C₂₀H₁₇ClN₄O₂

SMILES:

Clc1cc2cc([nH]c2cc1)C(=O)NC=1C(=O)N(N(C)C=1C)c1ccccc1

InChI:

InChI=1/C20H17ClN4O2/c1-12-18(20(27)25(24(12)2)15-6-4-3-5-7-15)23-19(26)17-11-13-10-14(21)8-9-16(13)22-17/h3-11,22H,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.604 kcal/mol

Physical Properties
Molecular Weight: 380.835 g/mol	logS: -5.16455	SlogP: 3.6762	Reactive groups: 0

Topological Properties
Globularity: 0.0354886	Sterimol/B1: 2.22787	Sterimol/B2: 2.51142	Sterimol/B3: 3.99853
Sterimol/B4: 8.33884	Sterimol/L: 19.7064

Surface and Volume Properties
Accessible surface: 634.695	Positive charged surface: 323.627	Negative charged surface: 305.77	Volume: 347
Hydrophobic surface: 543.013	Hydrophilic surface: 91.682

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: no related molecules available.