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MMsINC code: MMs03064635

Type: Neutral
Formula: C₂₃H₂₂N₂O

SMILES:

O(CC)c1cc2c3c([nH]c2cc1)C(NCC3)c1cc2c(cc1)cccc2

InChI:

InChI=1/C23H22N2O/c1-2-26-18-9-10-21-20(14-18)19-11-12-24-22(23(19)25-21)17-8-7-15-5-3-4-6-16(15)13-17/h3-10,13-14,22,24-25H,2,11-12H2,1H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3136 kcal/mol

Physical Properties
Molecular Weight: 342.442 g/mol	logS: -5.77544	SlogP: 5.05037	Reactive groups: 0

Topological Properties
Globularity: 0.0677587	Sterimol/B1: 3.03561	Sterimol/B2: 3.78028	Sterimol/B3: 4.38954
Sterimol/B4: 7.64179	Sterimol/L: 18.3453

Surface and Volume Properties
Accessible surface: 620.588	Positive charged surface: 394.458	Negative charged surface: 210.083	Volume: 345.375
Hydrophobic surface: 559.363	Hydrophilic surface: 61.225

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs03064636
PUBCHEM-ZINC03737441