MMsINC Database Search


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MMsINC code: MMs02129229

Type: Neutral
Formula: C₂₀H₁₉ClN₂O

SMILES:

Clc1ccc(cc1)C(=O)N1CCc2c([nH]c3c2cccc3)C1CC

InChI:

InChI=1/C20H19ClN2O/c1-2-18-19-16(15-5-3-4-6-17(15)22-19)11-12-23(18)20(24)13-7-9-14(21)10-8-13/h3-10,18,22H,2,11-12H2,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3384 kcal/mol

Physical Properties
Molecular Weight: 338.838 g/mol	logS: -5.08288	SlogP: 5.06637	Reactive groups: 0

Topological Properties
Globularity: 0.0573194	Sterimol/B1: 2.26873	Sterimol/B2: 2.84636	Sterimol/B3: 3.98579
Sterimol/B4: 8.91989	Sterimol/L: 16.5601

Surface and Volume Properties
Accessible surface: 563.9	Positive charged surface: 298.813	Negative charged surface: 259.039	Volume: 323.25
Hydrophobic surface: 496.321	Hydrophilic surface: 67.579

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.