MMsINC Database Search


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MMsINC code: MMs01136719

Type: Neutral
Formula: C₂₅H₂₂N₂O

SMILES:

O=C(NCc1c2c(ccnc2)c(cc1)-c1ccccc1)c1ccc(cc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5892 kcal/mol

Physical Properties
Molecular Weight: 366.464 g/mol	logS: -7.33417	SlogP: 5.66057	Reactive groups: 0

Topological Properties
Globularity: 0.0740654	Sterimol/B1: 2.67499	Sterimol/B2: 3.89454	Sterimol/B3: 5.03885
Sterimol/B4: 7.14296	Sterimol/L: 19.3377

Surface and Volume Properties
Accessible surface: 655.35	Positive charged surface: 395.654	Negative charged surface: 248.183	Volume: 375
Hydrophobic surface: 575.249	Hydrophilic surface: 80.101

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.