MMsINC Database Search


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MMsINC code: MMs00739498

Type: Ionized
Formula: C₂₃H₂₅N₂O+

SMILES:

O(C)c1ccccc1C[NH2+]Cc1cc2c3c(n(c2cc1)CC)cccc3

InChI:

InChI=1/C23H24N2O/c1-3-25-21-10-6-5-9-19(21)20-14-17(12-13-22(20)25)15-24-16-18-8-4-7-11-23(18)26-2/h4-14,24H,3,15-16H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7384 kcal/mol

Physical Properties
Molecular Weight: 345.466 g/mol	logS: -5.27707	SlogP: 4.8858	Reactive groups: 0

Topological Properties
Globularity: 0.0986471	Sterimol/B1: 1.969	Sterimol/B2: 3.15579	Sterimol/B3: 6.45284
Sterimol/B4: 7.47782	Sterimol/L: 16.8251

Surface and Volume Properties
Accessible surface: 641.175	Positive charged surface: 424.343	Negative charged surface: 205.806	Volume: 368.625
Hydrophobic surface: 595.345	Hydrophilic surface: 45.83

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00739497
CHEMBRIDGE-ZINC02902646