MMsINC Database Search


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MMsINC code: MMs02698376

Type: Neutral
Formula: C₂₁H₁₈ClN₃

SMILES:

Clc1ccccc1/C(=C\c1cc(n(c1C)-c1ncc(cc1)C)C)/C#N

InChI:

InChI=1/C21H18ClN3/c1-14-8-9-21(24-13-14)25-15(2)10-17(16(25)3)11-18(12-23)19-6-4-5-7-20(19)22/h4-11,13H,1-3H3/b18-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.251 kcal/mol

Physical Properties
Molecular Weight: 347.849 g/mol	logS: -4.75487	SlogP: 5.51514	Reactive groups: 0

Topological Properties
Globularity: 0.0810801	Sterimol/B1: 3.52006	Sterimol/B2: 4.2225	Sterimol/B3: 4.48123
Sterimol/B4: 5.91847	Sterimol/L: 15.7728

Surface and Volume Properties
Accessible surface: 591.139	Positive charged surface: 319.699	Negative charged surface: 271.439	Volume: 341.5
Hydrophobic surface: 503.301	Hydrophilic surface: 87.838

Pharmacophoric Properties
Hydrogen bond donors: 0	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.