MMsINC Database Search


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MMsINC code: MMs00961932

Type: Neutral
Formula: C₂₁H₁₈ClN₃O

SMILES:

Clc1cc(ccc1NC1N(C(=O)c2c1cccc2)c1nccc(c1)C)C

InChI:

InChI=1/C21H18ClN3O/c1-13-7-8-18(17(22)11-13)24-20-15-5-3-4-6-16(15)21(26)25(20)19-12-14(2)9-10-23-19/h3-12,20,24H,1-2H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2457 kcal/mol

Physical Properties
Molecular Weight: 363.848 g/mol	logS: -5.57806	SlogP: 5.21844	Reactive groups: 0

Topological Properties
Globularity: 0.0939977	Sterimol/B1: 2.2197	Sterimol/B2: 3.27686	Sterimol/B3: 5.49255
Sterimol/B4: 9.50988	Sterimol/L: 14.8826

Surface and Volume Properties
Accessible surface: 584.262	Positive charged surface: 321.661	Negative charged surface: 262.601	Volume: 343.375
Hydrophobic surface: 527.038	Hydrophilic surface: 57.224

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.