MMsINC Database Search


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MMsINC code: MMs01148037

Type: Neutral
Formula: C₂₃H₁₈N₂O

SMILES:

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

InChI:

InChI=1/C23H18N2O/c26-23(18-9-5-2-6-10-18)25-15-19-11-12-20(17-7-3-1-4-8-17)21-13-14-24-16-22(19)21/h1-14,16H,15H2,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9301 kcal/mol

Physical Properties
Molecular Weight: 338.41 g/mol	logS: -6.34503	SlogP: 5.0982	Reactive groups: 0

Topological Properties
Globularity: 0.09711	Sterimol/B1: 2.30763	Sterimol/B2: 3.51009	Sterimol/B3: 5.16744
Sterimol/B4: 6.08487	Sterimol/L: 18.5184

Surface and Volume Properties
Accessible surface: 606.148	Positive charged surface: 342.243	Negative charged surface: 251.54	Volume: 336.875
Hydrophobic surface: 549.372	Hydrophilic surface: 56.776

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.