MMsINC Database Search


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MMsINC code: MMs02010687

Type: Neutral
Formula: C₂₄H₂₂N₂O

SMILES:

O=C(NCc1cc2cc(n(c2cc1)C)C)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C24H22N2O/c1-17-14-22-15-18(8-13-23(22)26(17)2)16-25-24(27)21-11-9-20(10-12-21)19-6-4-3-5-7-19/h3-15H,16H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2867 kcal/mol

Physical Properties
Molecular Weight: 354.453 g/mol	logS: -6.22259	SlogP: 5.70932	Reactive groups: 0

Topological Properties
Globularity: 0.043568	Sterimol/B1: 2.812	Sterimol/B2: 3.3221	Sterimol/B3: 5.51914
Sterimol/B4: 7.38866	Sterimol/L: 20.2099

Surface and Volume Properties
Accessible surface: 669.905	Positive charged surface: 372.779	Negative charged surface: 280.442	Volume: 365.625
Hydrophobic surface: 616.324	Hydrophilic surface: 53.581

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.