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MMsINC code: MMs03064738

Type: Ionized
Formula: C₂₃H₂₉N₂O+

SMILES:

O(CC)c1cc2c3c([nH]c2cc1)C([NH2+]CC3)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C23H28N2O/c1-5-26-17-10-11-20-19(14-17)18-12-13-24-21(22(18)25-20)15-6-8-16(9-7-15)23(2,3)4/h6-11,14,21,24-25H,5,12-13H2,1-4H3/p+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3783 kcal/mol

Physical Properties
Molecular Weight: 349.498 g/mol	logS: -5.89275	SlogP: 4.16847	Reactive groups: 0

Topological Properties
Globularity: 0.0560662	Sterimol/B1: 2.76576	Sterimol/B2: 3.30731	Sterimol/B3: 4.39841
Sterimol/B4: 7.83547	Sterimol/L: 19.593

Surface and Volume Properties
Accessible surface: 658.732	Positive charged surface: 481.89	Negative charged surface: 171.203	Volume: 373.5
Hydrophobic surface: 530.718	Hydrophilic surface: 128.014

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03064737
PUBCHEM-ZINC03737581