MMsINC Database Search


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MMsINC code: MMs01304441

Type: Neutral
Formula: C₂₃H₂₄N₂O

SMILES:

OCCCNC(Nc1ccccc1)=C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H24N2O/c26-18-10-17-24-23(25-21-15-8-3-9-16-21)22(19-11-4-1-5-12-19)20-13-6-2-7-14-20/h1-9,11-16,24-26H,10,17-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.736 kcal/mol

Physical Properties
Molecular Weight: 344.458 g/mol	logS: -5.12023	SlogP: 4.30489	Reactive groups: 0

Topological Properties
Globularity: 0.227244	Sterimol/B1: 2.49442	Sterimol/B2: 3.73035	Sterimol/B3: 5.22164
Sterimol/B4: 11.9326	Sterimol/L: 15.7324

Surface and Volume Properties
Accessible surface: 630.772	Positive charged surface: 411.086	Negative charged surface: 219.686	Volume: 363.125
Hydrophobic surface: 558.349	Hydrophilic surface: 72.423

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.