MMsINC Database Search


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MMsINC code: MMs02156597

Type: Neutral
Formula: C₂₅H₂₂N₂O

SMILES:

O=C(Nc1ccccc1C)c1cc(n(c1C)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C25H22N2O/c1-18-11-9-10-16-23(18)26-25(28)22-17-24(20-12-5-3-6-13-20)27(19(22)2)21-14-7-4-8-15-21/h3-17H,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.883 kcal/mol

Physical Properties
Molecular Weight: 366.464 g/mol	logS: -6.385	SlogP: 6.01344	Reactive groups: 0

Topological Properties
Globularity: 0.0386307	Sterimol/B1: 3.07681	Sterimol/B2: 3.81852	Sterimol/B3: 4.34397
Sterimol/B4: 7.05324	Sterimol/L: 17.4156

Surface and Volume Properties
Accessible surface: 647.825	Positive charged surface: 363.485	Negative charged surface: 284.34	Volume: 375.875
Hydrophobic surface: 617.515	Hydrophilic surface: 30.31

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.