MMsINC Database Search


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MMsINC code: MMs03252382

Type: Neutral
Formula: C₂₁H₁₇N₃

SMILES:

n1nn(c2c1cccc2)\C(=C\c1ccccc1)\c1ccc(cc1)C

InChI:

InChI=1/C21H17N3/c1-16-11-13-18(14-12-16)21(15-17-7-3-2-4-8-17)24-20-10-6-5-9-19(20)22-23-24/h2-15H,1H3/b21-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.24 kcal/mol

Physical Properties
Molecular Weight: 311.388 g/mol	logS: -5.63176	SlogP: 4.60341	Reactive groups: 0

Topological Properties
Globularity: 0.106698	Sterimol/B1: 3.51252	Sterimol/B2: 3.85754	Sterimol/B3: 4.51548
Sterimol/B4: 7.75184	Sterimol/L: 15.2193

Surface and Volume Properties
Accessible surface: 559.03	Positive charged surface: 297.605	Negative charged surface: 261.425	Volume: 316.25
Hydrophobic surface: 518.987	Hydrophilic surface: 40.043

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.