MMsINC Database Search


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MMsINC code: MMs01395471

Type: Neutral
Formula: C₁₈H₁₇ClN₂O

SMILES:

Clc1cc(ccc1)CNC(=O)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H17ClN2O/c19-15-5-3-4-13(10-15)11-21-18(22)9-8-14-12-20-17-7-2-1-6-16(14)17/h1-7,10,12,20H,8-9,11H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9865 kcal/mol

Physical Properties
Molecular Weight: 312.8 g/mol	logS: -4.26649	SlogP: 4.33667	Reactive groups: 0

Topological Properties
Globularity: 0.0598348	Sterimol/B1: 3.13376	Sterimol/B2: 3.55203	Sterimol/B3: 3.65581
Sterimol/B4: 6.8593	Sterimol/L: 16.9372

Surface and Volume Properties
Accessible surface: 584.496	Positive charged surface: 312.569	Negative charged surface: 267.208	Volume: 299.875
Hydrophobic surface: 485.445	Hydrophilic surface: 99.051

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.