MMsINC Database Search


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MMsINC code: MMs00940563

Type: Neutral
Formula: C₂₆H₂₇N₃O

SMILES:

O=C(Nc1cc(C)c(cc1)C)N(Cc1ccccc1)Cc1c2c(n(c1)C)cccc2

InChI:

InChI=1/C26H27N3O/c1-19-13-14-23(15-20(19)2)27-26(30)29(16-21-9-5-4-6-10-21)18-22-17-28(3)25-12-8-7-11-24(22)25/h4-15,17H,16,18H2,1-3H3,(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.876 kcal/mol

Physical Properties
Molecular Weight: 397.522 g/mol	logS: -5.98975	SlogP: 6.92144	Reactive groups: 0

Topological Properties
Globularity: 0.12331	Sterimol/B1: 3.36223	Sterimol/B2: 4.38823	Sterimol/B3: 4.97888
Sterimol/B4: 9.94293	Sterimol/L: 16.8324

Surface and Volume Properties
Accessible surface: 698.782	Positive charged surface: 424.141	Negative charged surface: 270.266	Volume: 409
Hydrophobic surface: 654.667	Hydrophilic surface: 44.115

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.