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ENAMINE-ZINC05445795

MMsINC code: MMs01614253

Type: Ionized
Formula: C₂₈H₃₅N₂O₂+

SMILES:

O(CC(O)CN1CC[NH+](CC1)C(c1ccccc1)c1ccccc1)c1cc(ccc1C)C

InChI:

InChI=1/C28H34N2O2/c1-22-13-14-23(2)27(19-22)32-21-26(31)20-29-15-17-30(18-16-29)28(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-14,19,26,28,31H,15-18,20-21H2,1-2H3/p+1/t26-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.274 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 431.6 g/mol	logS: -5.32314	SlogP: 3.12874	Reactive groups: 0

Topological Properties
Globularity: 0.0480437	Sterimol/B1: 3.26945	Sterimol/B2: 3.48259	Sterimol/B3: 5.03038
Sterimol/B4: 8.42121	Sterimol/L: 20.6441

Surface and Volume Properties
Accessible surface: 786.253	Positive charged surface: 531.88	Negative charged surface: 254.373	Volume: 462.5
Hydrophobic surface: 740.387	Hydrophilic surface: 45.866

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

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Parent related molecule:

MMs01614252
ENAMINE-ZINC05445795