MMsINC Database Search


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MMsINC code: MMs02814902

Type: Neutral
Formula: C₃₁H₂₆N₂

SMILES:

n1ccc2c(c(c3c(n(c4c3cccc4)Cc3ccccc3)c2C)C)c1Cc1ccccc1

InChI:

InChI=1/C31H26N2/c1-21-25-17-18-32-27(19-23-11-5-3-6-12-23)29(25)22(2)30-26-15-9-10-16-28(26)33(31(21)30)20-24-13-7-4-8-14-24/h3-18H,19-20H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=225.734 kcal/mol

Physical Properties
Molecular Weight: 426.563 g/mol	logS: -8.39335	SlogP: 7.86501	Reactive groups: 0

Topological Properties
Globularity: 0.0721199	Sterimol/B1: 2.30459	Sterimol/B2: 2.78051	Sterimol/B3: 5.69534
Sterimol/B4: 9.38481	Sterimol/L: 18.5301

Surface and Volume Properties
Accessible surface: 696.437	Positive charged surface: 379.501	Negative charged surface: 293.072	Volume: 434.75
Hydrophobic surface: 686.317	Hydrophilic surface: 10.12

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.