MMsINC Database Search


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MMsINC code: MMs01289325

Type: Neutral
Formula: C₂₇H₂₄N₂

SMILES:

N(C(NCc1ccccc1)=C(c1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C27H24N2/c1-5-13-22(14-6-1)21-28-27(29-25-19-11-4-12-20-25)26(23-15-7-2-8-16-23)24-17-9-3-10-18-24/h1-20,28-29H,21H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.649 kcal/mol

Physical Properties
Molecular Weight: 376.503 g/mol	logS: -6.8889	SlogP: 6.38909	Reactive groups: 0

Topological Properties
Globularity: 0.208192	Sterimol/B1: 4.08218	Sterimol/B2: 4.86525	Sterimol/B3: 5.23622
Sterimol/B4: 7.7955	Sterimol/L: 16.1904

Surface and Volume Properties
Accessible surface: 677.511	Positive charged surface: 397.628	Negative charged surface: 279.883	Volume: 402.25
Hydrophobic surface: 660.801	Hydrophilic surface: 16.71

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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.