MMsINC Database Search


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MMsINC code: MMs00657189

Type: Neutral
Formula: C₂₁H₁₆ClN₃O

SMILES:

Clc1ccc(cc1)C(Nc1cccnc1)c1ccc2c(nccc2)c1O

InChI:

InChI=1/C21H16ClN3O/c22-16-8-5-15(6-9-16)19(25-17-4-2-11-23-13-17)18-10-7-14-3-1-12-24-20(14)21(18)26/h1-13,19,25-26H/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.663 kcal/mol

Physical Properties
Molecular Weight: 361.832 g/mol	logS: -4.41988	SlogP: 5.2858	Reactive groups: 0

Topological Properties
Globularity: 0.177594	Sterimol/B1: 3.95507	Sterimol/B2: 4.05916	Sterimol/B3: 4.40961
Sterimol/B4: 8.30385	Sterimol/L: 15.997

Surface and Volume Properties
Accessible surface: 597.782	Positive charged surface: 338.372	Negative charged surface: 254.6	Volume: 336.5
Hydrophobic surface: 524.473	Hydrophilic surface: 73.309

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.