MMsINC Database Search


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MMsINC code: MMs02680540

Type: Neutral
Formula: C₁₇H₁₆ClN₃O

SMILES:

Clc1ccccc1NC(=O)Cn1c2cc(C)c(cc2nc1)C

InChI:

InChI=1/C17H16ClN3O/c1-11-7-15-16(8-12(11)2)21(10-19-15)9-17(22)20-14-6-4-3-5-13(14)18/h3-8,10H,9H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3545 kcal/mol

Physical Properties
Molecular Weight: 313.788 g/mol	logS: -5.37715	SlogP: 4.21164	Reactive groups: 0

Topological Properties
Globularity: 0.112693	Sterimol/B1: 3.48577	Sterimol/B2: 3.53842	Sterimol/B3: 5.50862
Sterimol/B4: 6.51209	Sterimol/L: 15.3434

Surface and Volume Properties
Accessible surface: 553.089	Positive charged surface: 310.779	Negative charged surface: 242.311	Volume: 295.375
Hydrophobic surface: 495.976	Hydrophilic surface: 57.113

Pharmacophoric Properties
Hydrogen bond donors: 1	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.