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ENAMINE-ZINC02648734

MMsINC code: MMs01273901

Type: Tautomer
Formula: C₂₅H₂₈N₂O₃

SMILES:

O(Cc1ccccc1)c1ccc(OCC(=O)NCC(N(C)C)c2ccccc2)cc1

InChI:

InChI=1/C25H28N2O3/c1-27(2)24(21-11-7-4-8-12-21)17-26-25(28)19-30-23-15-13-22(14-16-23)29-18-20-9-5-3-6-10-20/h3-16,24H,17-19H2,1-2H3,(H,26,28)/t24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.169 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 404.51 g/mol	logS: -5.0919	SlogP: 4.4254	Reactive groups: 0

Topological Properties
Globularity: 0.0296115	Sterimol/B1: 2.21653	Sterimol/B2: 3.95731	Sterimol/B3: 5.5611
Sterimol/B4: 6.17235	Sterimol/L: 24.8288

Surface and Volume Properties
Accessible surface: 759.528	Positive charged surface: 492.118	Negative charged surface: 267.41	Volume: 413.625
Hydrophobic surface: 696.418	Hydrophilic surface: 63.11

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01273900
ENAMINE-ZINC02648734