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MMsINC code: MMs03090689

Type: Ionized
Formula: C₁₉H₂₅N₂O+

SMILES:

OC1n2c3C4[NH+](CCCC4(C1)CC)CCc3c1c2cccc1

InChI:

InChI=1/C19H24N2O/c1-2-19-9-5-10-20-11-8-14-13-6-3-4-7-15(13)21(16(22)12-19)17(14)18(19)20/h3-4,6-7,16,18,22H,2,5,8-12H2,1H3/p+1/t16-,18-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0168 kcal/mol

Physical Properties
Molecular Weight: 297.422 g/mol	logS: -3.12714	SlogP: 2.39917	Reactive groups: 0

Topological Properties
Globularity: 0.143727	Sterimol/B1: 2.99539	Sterimol/B2: 3.04428	Sterimol/B3: 4.79357
Sterimol/B4: 6.84622	Sterimol/L: 14.3017

Surface and Volume Properties
Accessible surface: 499.694	Positive charged surface: 368.823	Negative charged surface: 125.641	Volume: 306.75
Hydrophobic surface: 422.818	Hydrophilic surface: 76.876

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs03090688
PUBCHEM-ZINC04097922