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MMsINC code: MMs00883186

Type: Ionized
Formula: C₂₄H₃₁N₂O+

SMILES:

O=C(NC1CC[NH+](CC1)Cc1ccccc1)C1(CCCC1)c1ccccc1

InChI:

InChI=1/C24H30N2O/c27-23(24(15-7-8-16-24)21-11-5-2-6-12-21)25-22-13-17-26(18-14-22)19-20-9-3-1-4-10-20/h1-6,9-12,22H,7-8,13-19H2,(H,25,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2943 kcal/mol

Physical Properties
Molecular Weight: 363.525 g/mol	logS: -5.1182	SlogP: 3.1285	Reactive groups: 0

Topological Properties
Globularity: 0.094229	Sterimol/B1: 3.51009	Sterimol/B2: 4.29886	Sterimol/B3: 4.33943
Sterimol/B4: 6.68589	Sterimol/L: 17.1835

Surface and Volume Properties
Accessible surface: 657.487	Positive charged surface: 463.075	Negative charged surface: 194.413	Volume: 394.75
Hydrophobic surface: 613.651	Hydrophilic surface: 43.836

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs00883185
CHEMDIV-ZINC02505927