MMsINC Database Search


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MMsINC code: MMs00704448

Type: Neutral
Formula: C₁₈H₁₇ClN₂O

SMILES:

Clc1ccc(cc1)C(=O)NCCc1c2cc(ccc2[nH]c1)C

InChI:

InChI=1/C18H17ClN2O/c1-12-2-7-17-16(10-12)14(11-21-17)8-9-20-18(22)13-3-5-15(19)6-4-13/h2-7,10-11,21H,8-9H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1683 kcal/mol

Physical Properties
Molecular Weight: 312.8 g/mol	logS: -4.85849	SlogP: 4.10219	Reactive groups: 0

Topological Properties
Globularity: 0.0576295	Sterimol/B1: 1.969	Sterimol/B2: 3.56123	Sterimol/B3: 4.17232
Sterimol/B4: 8.14132	Sterimol/L: 18.0726

Surface and Volume Properties
Accessible surface: 580.581	Positive charged surface: 304.639	Negative charged surface: 271.445	Volume: 301.125
Hydrophobic surface: 488.504	Hydrophilic surface: 92.077

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.