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MMsINC code: MMs01684675

Type: Neutral
Formula: C₂₀H₂₅N₃O₂

SMILES:

O(CC(O)CNCC(N(C)C)c1ccccc1)c1ccc(cc1)C#N

InChI:

InChI=1/C20H25N3O2/c1-23(2)20(17-6-4-3-5-7-17)14-22-13-18(24)15-25-19-10-8-16(12-21)9-11-19/h3-11,18,20,22,24H,13-15H2,1-2H3/t18-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.682 kcal/mol

Physical Properties
Molecular Weight: 339.439 g/mol	logS: -3.01638	SlogP: 2.28598	Reactive groups: 0

Topological Properties
Globularity: 0.048679	Sterimol/B1: 2.0988	Sterimol/B2: 3.74818	Sterimol/B3: 5.46864
Sterimol/B4: 5.55128	Sterimol/L: 21.1023

Surface and Volume Properties
Accessible surface: 653.211	Positive charged surface: 429.317	Negative charged surface: 223.893	Volume: 349
Hydrophobic surface: 519.213	Hydrophilic surface: 133.998

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

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Ions/Tautomers related molecules

MMs01684676
ENAMINE-ZINC06605218