MMsINC Database Search


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MMsINC code: MMs02145426

Type: Neutral
Formula: C₁₅H₁₅ClN₂O

SMILES:

Clc1ccc(cc1)CCNC(=O)c1ccccc1N

InChI:

InChI=1/C15H15ClN2O/c16-12-7-5-11(6-8-12)9-10-18-15(19)13-3-1-2-4-14(13)17/h1-8H,9-10,17H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1249 kcal/mol

Physical Properties
Molecular Weight: 274.751 g/mol	logS: -3.81555	SlogP: 2.89467	Reactive groups: 0

Topological Properties
Globularity: 0.0486473	Sterimol/B1: 2.54502	Sterimol/B2: 3.59769	Sterimol/B3: 3.6965
Sterimol/B4: 6.04156	Sterimol/L: 17.5832

Surface and Volume Properties
Accessible surface: 523.03	Positive charged surface: 277.557	Negative charged surface: 245.473	Volume: 260.125
Hydrophobic surface: 437.019	Hydrophilic surface: 86.011

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.