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MMsINC code: MMs03027419

Type: Ionized
Formula: C₁₅H₂₃N₂O+

SMILES:

O=C(N1CC[NH+](CC1)CCc1ccccc1)CC

InChI:

InChI=1/C15H22N2O/c1-2-15(18)17-12-10-16(11-13-17)9-8-14-6-4-3-5-7-14/h3-7H,2,8-13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1984 kcal/mol

Physical Properties
Molecular Weight: 247.362 g/mol	logS: -1.71796	SlogP: 0.36617	Reactive groups: 0

Topological Properties
Globularity: 0.0522746	Sterimol/B1: 2.78101	Sterimol/B2: 2.99926	Sterimol/B3: 3.96552
Sterimol/B4: 5.00635	Sterimol/L: 17.2513

Surface and Volume Properties
Accessible surface: 520.536	Positive charged surface: 384.518	Negative charged surface: 136.018	Volume: 272.125
Hydrophobic surface: 443.452	Hydrophilic surface: 77.084

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs03027418
PUBCHEM-ZINC03630943