MMsINC Database Search


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MMsINC code: MMs00588232

Type: Neutral
Formula: C₂₁H₁₆N₂O

SMILES:

O=C1N(C(=Nc2c1cccc2)Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C21H16N2O/c24-21-18-13-7-8-14-19(18)22-20(15-16-9-3-1-4-10-16)23(21)17-11-5-2-6-12-17/h1-14H,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.662 kcal/mol

Physical Properties
Molecular Weight: 312.372 g/mol	logS: -5.73869	SlogP: 4.61967	Reactive groups: 0

Topological Properties
Globularity: 0.150822	Sterimol/B1: 2.097	Sterimol/B2: 3.60593	Sterimol/B3: 3.72967
Sterimol/B4: 10.4216	Sterimol/L: 13.5422

Surface and Volume Properties
Accessible surface: 558.271	Positive charged surface: 316.635	Negative charged surface: 241.636	Volume: 310.625
Hydrophobic surface: 524.68	Hydrophilic surface: 33.591

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.