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MMsINC code: MMs03057833

Type: Ionized
Formula: C₂₃H₂₇N₂O+

SMILES:

O(CC)c1ccccc1C([NH+]1CCNCC1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C23H26N2O/c1-2-26-22-10-6-5-9-21(22)23(25-15-13-24-14-16-25)20-12-11-18-7-3-4-8-19(18)17-20/h3-12,17,23-24H,2,13-16H2,1H3/p+1/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.873 kcal/mol

Physical Properties
Molecular Weight: 347.482 g/mol	logS: -5.17109	SlogP: 2.9115	Reactive groups: 0

Topological Properties
Globularity: 0.34184	Sterimol/B1: 2.18166	Sterimol/B2: 2.51433	Sterimol/B3: 8.12157
Sterimol/B4: 9.73343	Sterimol/L: 14.8023

Surface and Volume Properties
Accessible surface: 623.206	Positive charged surface: 431.273	Negative charged surface: 182.1	Volume: 370.25
Hydrophobic surface: 562.09	Hydrophilic surface: 61.116

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs03057832
PUBCHEM-ZINC03725484