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MMsINC code: MMs03556356

Type: Neutral
Formula: C₂₉H₂₅N₃O

SMILES:

O(c1ccc(cc1)-c1[nH]c(nc1-c1ccccc1)-c1ccc(N(C)C)cc1)c1ccccc1

InChI:

InChI=1/C29H25N3O/c1-32(2)24-17-13-23(14-18-24)29-30-27(21-9-5-3-6-10-21)28(31-29)22-15-19-26(20-16-22)33-25-11-7-4-8-12-25/h3-20H,1-2H3,(H,30,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.692 kcal/mol

Physical Properties
Molecular Weight: 431.539 g/mol	logS: -9.17524	SlogP: 7.269	Reactive groups: 0

Topological Properties
Globularity: 0.0391718	Sterimol/B1: 3.48712	Sterimol/B2: 4.4358	Sterimol/B3: 5.12864
Sterimol/B4: 8.57126	Sterimol/L: 21.2699

Surface and Volume Properties
Accessible surface: 759.922	Positive charged surface: 487.206	Negative charged surface: 272.716	Volume: 439.5
Hydrophobic surface: 740.859	Hydrophilic surface: 19.063

Pharmacophoric Properties
Hydrogen bond donors: 2	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.