MMsINC Database Search


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MMsINC code: MMs00849279

Type: Neutral
Formula: C₁₅H₁₉NO₂

SMILES:

Oc1ccccc1C(=O)NCCC=1CCCCC=1

InChI:

InChI=1/C15H19NO2/c17-14-9-5-4-8-13(14)15(18)16-11-10-12-6-2-1-3-7-12/h4-6,8-9,17H,1-3,7,10-11H2,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9054 kcal/mol

Physical Properties
Molecular Weight: 245.322 g/mol	logS: -3.13641	SlogP: 3.0125	Reactive groups: 0

Topological Properties
Globularity: 0.0526098	Sterimol/B1: 2.54203	Sterimol/B2: 3.38548	Sterimol/B3: 3.63363
Sterimol/B4: 5.82995	Sterimol/L: 16.5096

Surface and Volume Properties
Accessible surface: 502.314	Positive charged surface: 340.506	Negative charged surface: 161.807	Volume: 252.625
Hydrophobic surface: 410.459	Hydrophilic surface: 91.855

Pharmacophoric Properties
Hydrogen bond donors: 2	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.