MMsINC Database Search


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MMsINC code: MMs03011329

Type: Neutral
Formula: C₂₉H₂₄N₂O

SMILES:

O(\N=C\c1c2c(n(c1-c1ccccc1)-c1ccccc1)cccc2)Cc1ccc(cc1)C

InChI:

InChI=1/C29H24N2O/c1-22-16-18-23(19-17-22)21-32-30-20-27-26-14-8-9-15-28(26)31(25-12-6-3-7-13-25)29(27)24-10-4-2-5-11-24/h2-20H,21H2,1H3/b30-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.908 kcal/mol

Physical Properties
Molecular Weight: 416.524 g/mol	logS: -8.26331	SlogP: 7.42302	Reactive groups: 0

Topological Properties
Globularity: 0.0456293	Sterimol/B1: 3.57503	Sterimol/B2: 3.71814	Sterimol/B3: 5.84489
Sterimol/B4: 7.94273	Sterimol/L: 20.9405

Surface and Volume Properties
Accessible surface: 746.186	Positive charged surface: 431.841	Negative charged surface: 308.956	Volume: 431.125
Hydrophobic surface: 710.828	Hydrophilic surface: 35.358

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.