MMsINC Database Search


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MMsINC code: MMs00429142

Type: Neutral
Formula: C₁₆H₁₃ClN₂O₂

SMILES:

Clc1ccc(cc1)CN1c2c(cccc2)C(=O)N(C)C1=O

InChI:

InChI=1/C16H13ClN2O2/c1-18-15(20)13-4-2-3-5-14(13)19(16(18)21)10-11-6-8-12(17)9-7-11/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0717 kcal/mol

Physical Properties
Molecular Weight: 300.745 g/mol	logS: -4.22811	SlogP: 3.8186	Reactive groups: 0

Topological Properties
Globularity: 0.144565	Sterimol/B1: 1.99887	Sterimol/B2: 3.90108	Sterimol/B3: 4.12431
Sterimol/B4: 8.84024	Sterimol/L: 13.018

Surface and Volume Properties
Accessible surface: 488.318	Positive charged surface: 263.838	Negative charged surface: 224.48	Volume: 272.5
Hydrophobic surface: 422.914	Hydrophilic surface: 65.404

Pharmacophoric Properties
Hydrogen bond donors: 0	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.