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MMsINC code: MMs01126278

Type: Neutral
Formula: C₂₉H₂₆N₂O

SMILES:

O=C(N(Cc1ccc(cc1)C)CCc1c2c([nH]c1)cccc2)c1c2c(ccc1)cccc2

InChI:

InChI=1/C29H26N2O/c1-21-13-15-22(16-14-21)20-31(18-17-24-19-30-28-12-5-4-10-26(24)28)29(32)27-11-6-8-23-7-2-3-9-25(23)27/h2-16,19,30H,17-18,20H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.772 kcal/mol

Physical Properties
Molecular Weight: 418.54 g/mol	logS: -7.66399	SlogP: 6.78099	Reactive groups: 0

Topological Properties
Globularity: 0.162126	Sterimol/B1: 3.19047	Sterimol/B2: 3.7781	Sterimol/B3: 5.51202
Sterimol/B4: 11.104	Sterimol/L: 16.647

Surface and Volume Properties
Accessible surface: 700.645	Positive charged surface: 396.811	Negative charged surface: 293.302	Volume: 432.125
Hydrophobic surface: 631.502	Hydrophilic surface: 69.143

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: 0

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Ions/Tautomers related molecules: no related molecules available.