MMsINC Database Search


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MMsINC code: MMs02665210

Type: Neutral
Formula: C₁₅H₂₁ClN₂O

SMILES:

Clc1cc(ccc1)CCNC(=O)NC1CCCCC1

InChI:

InChI=1/C15H21ClN2O/c16-13-6-4-5-12(11-13)9-10-17-15(19)18-14-7-2-1-3-8-14/h4-6,11,14H,1-3,7-10H2,(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.8717 kcal/mol

Physical Properties
Molecular Weight: 280.799 g/mol	logS: -3.63913	SlogP: 3.51437	Reactive groups: 1

Topological Properties
Globularity: 0.0424889	Sterimol/B1: 2.13721	Sterimol/B2: 2.93328	Sterimol/B3: 4.449
Sterimol/B4: 5.71783	Sterimol/L: 17.4253

Surface and Volume Properties
Accessible surface: 546.688	Positive charged surface: 350.057	Negative charged surface: 196.631	Volume: 277
Hydrophobic surface: 481.87	Hydrophilic surface: 64.818

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.