MMsINC Database Search


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MMsINC code: MMs03267518

Type: Neutral
Formula: C₁₂H₁₇NO

SMILES:

O=C(NCCCc1ccccc1)CC

InChI:

InChI=1/C12H17NO/c1-2-12(14)13-10-6-9-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.6973 kcal/mol

Physical Properties
Molecular Weight: 191.274 g/mol	logS: -2.00338	SlogP: 2.14537	Reactive groups: 0

Topological Properties
Globularity: 0.0585797	Sterimol/B1: 2.80447	Sterimol/B2: 3.45777	Sterimol/B3: 3.6206
Sterimol/B4: 3.62081	Sterimol/L: 15.812

Surface and Volume Properties
Accessible surface: 452.84	Positive charged surface: 305.393	Negative charged surface: 147.447	Volume: 210.125
Hydrophobic surface: 381.99	Hydrophilic surface: 70.85

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.