MMsINC Database Search


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MMsINC code: MMs02235315

Type: Neutral
Formula: C₁₂H₁₇NO

SMILES:

O=C(Nc1ccccc1)CCCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.6895 kcal/mol

Physical Properties
Molecular Weight: 191.274 g/mol	logS: -3.34176	SlogP: 3.2054	Reactive groups: 0

Topological Properties
Globularity: 0.0246772	Sterimol/B1: 2.67965	Sterimol/B2: 2.97717	Sterimol/B3: 3.81924
Sterimol/B4: 3.96574	Sterimol/L: 15.8757

Surface and Volume Properties
Accessible surface: 448.276	Positive charged surface: 307.776	Negative charged surface: 140.5	Volume: 210.75
Hydrophobic surface: 382.654	Hydrophilic surface: 65.622

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.