MMsINC Database Search


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MMsINC code: MMs02629570

Type: Neutral
Formula: C₂₃H₂₄N₂O

SMILES:

O=C1N(Cc2c1n(c1c2cccc1)Cc1ccccc1)C1CCCCC1

InChI:

InChI=1/C23H24N2O/c26-23-22-20(16-24(23)18-11-5-2-6-12-18)19-13-7-8-14-21(19)25(22)15-17-9-3-1-4-10-17/h1,3-4,7-10,13-14,18H,2,5-6,11-12,15-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3235 kcal/mol

Physical Properties
Molecular Weight: 344.458 g/mol	logS: -5.12329	SlogP: 5.5109	Reactive groups: 0

Topological Properties
Globularity: 0.0886691	Sterimol/B1: 2.27959	Sterimol/B2: 2.4809	Sterimol/B3: 4.7866
Sterimol/B4: 9.98815	Sterimol/L: 15.1969

Surface and Volume Properties
Accessible surface: 604.865	Positive charged surface: 389.617	Negative charged surface: 209.886	Volume: 355.375
Hydrophobic surface: 571.21	Hydrophilic surface: 33.655

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

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: no related molecules available.