MMsINC Database Search


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MMsINC code: MMs02143277

Type: Neutral
Formula: C₁₉H₂₁ClN₂O

SMILES:

Clc1ccc(cc1)C1CCC(CC1)C(=O)NCc1cccnc1

InChI:

InChI=1/C19H21ClN2O/c20-18-9-7-16(8-10-18)15-3-5-17(6-4-15)19(23)22-13-14-2-1-11-21-12-14/h1-2,7-12,15,17H,3-6,13H2,(H,22,23)/t15-,17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6341 kcal/mol

Physical Properties
Molecular Weight: 328.843 g/mol	logS: -4.36384	SlogP: 4.5916	Reactive groups: 0

Topological Properties
Globularity: 0.0867801	Sterimol/B1: 3.50276	Sterimol/B2: 3.68779	Sterimol/B3: 5.30425
Sterimol/B4: 5.50046	Sterimol/L: 16.7819

Surface and Volume Properties
Accessible surface: 582.884	Positive charged surface: 359.812	Negative charged surface: 223.072	Volume: 321.375
Hydrophobic surface: 535.085	Hydrophilic surface: 47.799

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.