MMsINC Database Search


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MMsINC code: MMs01800775

Type: Neutral
Formula: C₂₉H₂₈N₂O

SMILES:

O(Cc1nc2c(n1Cc1cc3c(cc1)cccc3)cccc2)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C29H28N2O/c1-29(2,3)24-14-16-25(17-15-24)32-20-28-30-26-10-6-7-11-27(26)31(28)19-21-12-13-22-8-4-5-9-23(22)18-21/h4-18H,19-20H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.158 kcal/mol

Physical Properties
Molecular Weight: 420.556 g/mol	logS: -9.01405	SlogP: 7.6471	Reactive groups: 0

Topological Properties
Globularity: 0.0715813	Sterimol/B1: 3.48879	Sterimol/B2: 4.28416	Sterimol/B3: 5.98353
Sterimol/B4: 6.82234	Sterimol/L: 17.9208

Surface and Volume Properties
Accessible surface: 688.68	Positive charged surface: 402.13	Negative charged surface: 276.639	Volume: 435
Hydrophobic surface: 593.723	Hydrophilic surface: 94.957

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.