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MMsINC code: MMs02496528

Type: Ionized
Formula: C₁₈H₂₅N₂O+

SMILES:

O(C)c1cc2c([nH]cc2C2C3[NH+](CCC2)CCCC3)cc1

InChI:

InChI=1/C18H24N2O/c1-21-13-7-8-17-15(11-13)16(12-19-17)14-5-4-10-20-9-3-2-6-18(14)20/h7-8,11-12,14,18-19H,2-6,9-10H2,1H3/p+1/t14-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8408 kcal/mol

Physical Properties
Molecular Weight: 285.411 g/mol	logS: -2.81478	SlogP: 2.4913	Reactive groups: 0

Topological Properties
Globularity: 0.162595	Sterimol/B1: 3.07325	Sterimol/B2: 3.98774	Sterimol/B3: 5.20398
Sterimol/B4: 5.64728	Sterimol/L: 13.9713

Surface and Volume Properties
Accessible surface: 525.435	Positive charged surface: 420.45	Negative charged surface: 102.19	Volume: 301.25
Hydrophobic surface: 463.606	Hydrophilic surface: 61.829

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02496527
NCID-ZINC05765594