MMsINC Database Search


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MMsINC code: MMs02277414

Type: Neutral
Formula: C₁₂H₁₇NO

SMILES:

O=C(N)CCCCCc1ccccc1

InChI:

InChI=1/C12H17NO/c13-12(14)10-6-2-5-9-11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H2,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.0234 kcal/mol

Physical Properties
Molecular Weight: 191.274 g/mol	logS: -3.12605	SlogP: 2.27477	Reactive groups: 0

Topological Properties
Globularity: 0.0605226	Sterimol/B1: 2.95983	Sterimol/B2: 3.61739	Sterimol/B3: 3.61932
Sterimol/B4: 3.95807	Sterimol/L: 15.5979

Surface and Volume Properties
Accessible surface: 447.846	Positive charged surface: 302.588	Negative charged surface: 145.257	Volume: 210.375
Hydrophobic surface: 339.508	Hydrophilic surface: 108.338

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.