MMsINC Database Search


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MMsINC code: MMs00104780

Type: Neutral
Formula: C₁₉H₂₀ClNO

SMILES:

Clc1ccc(cc1)C(=O)N1CCC(CC1)Cc1ccccc1

InChI:

InChI=1/C19H20ClNO/c20-18-8-6-17(7-9-18)19(22)21-12-10-16(11-13-21)14-15-4-2-1-3-5-15/h1-9,16H,10-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1488 kcal/mol

Physical Properties
Molecular Weight: 313.828 g/mol	logS: -4.93084	SlogP: 4.43487	Reactive groups: 0

Topological Properties
Globularity: 0.0607343	Sterimol/B1: 3.19529	Sterimol/B2: 3.97287	Sterimol/B3: 4.01402
Sterimol/B4: 4.12407	Sterimol/L: 18.1345

Surface and Volume Properties
Accessible surface: 558.133	Positive charged surface: 312.842	Negative charged surface: 245.291	Volume: 309
Hydrophobic surface: 525.383	Hydrophilic surface: 32.75

Pharmacophoric Properties
Hydrogen bond donors: 0	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.