MMsINC Database Search


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MMsINC code: MMs02320117

Type: Neutral
Formula: C₁₂H₁₇NO

SMILES:

O=C(NCCCC)Cc1ccccc1

InChI:

InChI=1/C12H17NO/c1-2-3-9-13-12(14)10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.3736 kcal/mol

Physical Properties
Molecular Weight: 191.274 g/mol	logS: -2.63668	SlogP: 2.14537	Reactive groups: 0

Topological Properties
Globularity: 0.0550721	Sterimol/B1: 2.81514	Sterimol/B2: 3.40201	Sterimol/B3: 3.61984
Sterimol/B4: 3.62091	Sterimol/L: 15.8098

Surface and Volume Properties
Accessible surface: 453.499	Positive charged surface: 311.086	Negative charged surface: 142.413	Volume: 211.875
Hydrophobic surface: 386.895	Hydrophilic surface: 66.604

Pharmacophoric Properties
Hydrogen bond donors: 1	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.