MMsINC Database Search


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MMsINC code: MMs02111705

Type: Neutral
Formula: C₂₁H₁₈ClN₃O

SMILES:

Clc1ccc(cc1)Cn1c2cc(C)c(cc2nc1C=1C=CC(=O)NC=1)C

InChI:

InChI=1/C21H18ClN3O/c1-13-9-18-19(10-14(13)2)25(12-15-3-6-17(22)7-4-15)21(24-18)16-5-8-20(26)23-11-16/h3-11H,12H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4522 kcal/mol

Physical Properties
Molecular Weight: 363.848 g/mol	logS: -6.06339	SlogP: 4.64814	Reactive groups: 0

Topological Properties
Globularity: 0.120396	Sterimol/B1: 2.72384	Sterimol/B2: 3.1043	Sterimol/B3: 4.67417
Sterimol/B4: 8.93815	Sterimol/L: 15.1848

Surface and Volume Properties
Accessible surface: 597.641	Positive charged surface: 302.813	Negative charged surface: 294.828	Volume: 344.375
Hydrophobic surface: 487.008	Hydrophilic surface: 110.633

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.