MMsINC Database Search


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MMsINC code: MMs00831852

Type: Neutral
Formula: C₂₁H₁₆N₂O

SMILES:

O=C1N(N=C(c2c1cccc2)c1ccccc1)Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.176 kcal/mol

Physical Properties
Molecular Weight: 312.372 g/mol	logS: -5.62126	SlogP: 4.3614	Reactive groups: 0

Topological Properties
Globularity: 0.129021	Sterimol/B1: 2.30639	Sterimol/B2: 3.8262	Sterimol/B3: 5.34173
Sterimol/B4: 7.99636	Sterimol/L: 13.7778

Surface and Volume Properties
Accessible surface: 556.717	Positive charged surface: 313.736	Negative charged surface: 242.98	Volume: 311.75
Hydrophobic surface: 514.742	Hydrophilic surface: 41.975

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.