MMsINC Database Search


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MMsINC code: MMs02223833

Type: Neutral
Formula: C₂₇H₂₆N₂O

SMILES:

O=C/1/C(/c2c(cccc2)\C\1=C/c1ccc(N(C)C)cc1)=C\c1ccc(N(C)C)cc1

InChI:

InChI=1/C27H26N2O/c1-28(2)21-13-9-19(10-14-21)17-25-23-7-5-6-8-24(23)26(27(25)30)18-20-11-15-22(16-12-20)29(3)4/h5-18H,1-4H3/b25-17-,26-18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=176.774 kcal/mol

Physical Properties
Molecular Weight: 394.518 g/mol	logS: -6.23363	SlogP: 5.4825	Reactive groups: 1

Topological Properties
Globularity: 0.084766	Sterimol/B1: 2.38963	Sterimol/B2: 4.04169	Sterimol/B3: 5.20664
Sterimol/B4: 10.2177	Sterimol/L: 15.3872

Surface and Volume Properties
Accessible surface: 700.477	Positive charged surface: 506.208	Negative charged surface: 194.27	Volume: 410.375
Hydrophobic surface: 696.344	Hydrophilic surface: 4.1329999999999

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: 1

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Ions/Tautomers related molecules: no related molecules available.