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MMsINC code: MMs01060085

Type: Neutral
Formula: C₂₇H₂₉N₃O

SMILES:

O=C(NCc1ccc(N(C)C)cc1)c1cc2c(n(Cc3ccccc3)c(C)c2C)cc1

InChI:

InChI=1/C27H29N3O/c1-19-20(2)30(18-22-8-6-5-7-9-22)26-15-12-23(16-25(19)26)27(31)28-17-21-10-13-24(14-11-21)29(3)4/h5-16H,17-18H2,1-4H3,(H,28,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.171 kcal/mol

Physical Properties
Molecular Weight: 411.549 g/mol	logS: -5.65199	SlogP: 5.83524	Reactive groups: 0

Topological Properties
Globularity: 0.0479896	Sterimol/B1: 2.25	Sterimol/B2: 3.35079	Sterimol/B3: 4.43098
Sterimol/B4: 9.74033	Sterimol/L: 19.6584

Surface and Volume Properties
Accessible surface: 744.127	Positive charged surface: 485.415	Negative charged surface: 252.907	Volume: 430.75
Hydrophobic surface: 682.438	Hydrophilic surface: 61.689

Pharmacophoric Properties
Hydrogen bond donors: 1	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.