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MMsINC code: MMs01684671

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.85 kcal/mol

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

Topological Properties
Globularity: 0.052286	Sterimol/B1: 2.21324	Sterimol/B2: 3.90076	Sterimol/B3: 5.41051
Sterimol/B4: 5.60396	Sterimol/L: 21.0954

Surface and Volume Properties
Accessible surface: 651.846	Positive charged surface: 429.929	Negative charged surface: 221.918	Volume: 348.5
Hydrophobic surface: 520.445	Hydrophilic surface: 131.401

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

MMs01684672
ENAMINE-ZINC06605209