MMsINC Database Search


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MMsINC code: MMs01428647

Type: Neutral
Formula: C₂₅H₂₂N₂O

SMILES:

O=C(Nc1c2c(ccc1)cccc2)CNC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C25H22N2O/c28-24(27-23-17-9-15-19-10-7-8-16-22(19)23)18-26-25(20-11-3-1-4-12-20)21-13-5-2-6-14-21/h1-17,25-26H,18H2,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.017 kcal/mol

Physical Properties
Molecular Weight: 366.464 g/mol	logS: -6.76759	SlogP: 5.253	Reactive groups: 0

Topological Properties
Globularity: 0.0739454	Sterimol/B1: 2.41275	Sterimol/B2: 3.22242	Sterimol/B3: 5.19189
Sterimol/B4: 8.86314	Sterimol/L: 17.5048

Surface and Volume Properties
Accessible surface: 667.442	Positive charged surface: 362.66	Negative charged surface: 294.427	Volume: 374.375
Hydrophobic surface: 624.727	Hydrophilic surface: 42.715

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.