MMsINC Database Search


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MMsINC code: MMs03238883

Type: Neutral
Formula: C₂₇H₂₂N₂

SMILES:

n1c2c(c3c(cc2)cccc3)c(c2c1cccc2)\C=C\c1ccc(N(C)C)cc1

InChI:

InChI=1/C27H22N2/c1-29(2)21-15-11-19(12-16-21)13-17-24-23-9-5-6-10-25(23)28-26-18-14-20-7-3-4-8-22(20)27(24)26/h3-18H,1-2H3/b17-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=176.511 kcal/mol

Physical Properties
Molecular Weight: 374.487 g/mol	logS: -8.49957	SlogP: 6.7776	Reactive groups: 0

Topological Properties
Globularity: 0.0475165	Sterimol/B1: 2.7323	Sterimol/B2: 4.5549	Sterimol/B3: 6.36427
Sterimol/B4: 7.55013	Sterimol/L: 16.8306

Surface and Volume Properties
Accessible surface: 647.495	Positive charged surface: 398.673	Negative charged surface: 226.812	Volume: 383.75
Hydrophobic surface: 620.028	Hydrophilic surface: 27.467

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.