MMsINC Database Search


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MMsINC code: MMs00887288

Type: Neutral
Formula: C₂₅H₂₂N₂O

SMILES:

O=C(NCc1ccc(cc1)C)c1cc(nc2c1cccc2)-c1cc(ccc1)C

InChI:

InChI=1/C25H22N2O/c1-17-10-12-19(13-11-17)16-26-25(28)22-15-24(20-7-5-6-18(2)14-20)27-23-9-4-3-8-21(22)23/h3-15H,16H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9233 kcal/mol

Physical Properties
Molecular Weight: 366.464 g/mol	logS: -7.23047	SlogP: 5.71504	Reactive groups: 0

Topological Properties
Globularity: 0.0344937	Sterimol/B1: 3.51776	Sterimol/B2: 3.83562	Sterimol/B3: 4.73713
Sterimol/B4: 9.47484	Sterimol/L: 16.9074

Surface and Volume Properties
Accessible surface: 680.026	Positive charged surface: 386.172	Negative charged surface: 284.223	Volume: 375.75
Hydrophobic surface: 621.239	Hydrophilic surface: 58.787

Pharmacophoric Properties
Hydrogen bond donors: 1	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.