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MMsINC code: MMs03542018

Type: Ionized
Formula: C₂₀H₂₆NO+

SMILES:

O(C(c1ccccc1)c1ccccc1)CCC1[NH2+]CCCC1

InChI:

InChI=1/C20H25NO/c1-3-9-17(10-4-1)20(18-11-5-2-6-12-18)22-16-14-19-13-7-8-15-21-19/h1-6,9-12,19-21H,7-8,13-16H2/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4027 kcal/mol

Physical Properties
Molecular Weight: 296.434 g/mol	logS: -3.96745	SlogP: 3.3941	Reactive groups: 0

Topological Properties
Globularity: 0.089266	Sterimol/B1: 2.5075	Sterimol/B2: 3.47213	Sterimol/B3: 4.35519
Sterimol/B4: 8.78822	Sterimol/L: 16.0356

Surface and Volume Properties
Accessible surface: 597.741	Positive charged surface: 423.923	Negative charged surface: 173.818	Volume: 328.75
Hydrophobic surface: 565.24	Hydrophilic surface: 32.501

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

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:

MMs03542017
PUBCHEM-ZINC06095932