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ENAMINE-ZINC05959757

MMsINC code: MMs01648847

Type: Ionized
Formula: C₂₈H₃₂N₃O+

SMILES:

O=C(NC(c1ccccc1)c1ccccc1)CN1CC[NH+](CC1)C\C=C\c1ccccc1

InChI:

InChI=1/C28H31N3O/c32-27(29-28(25-14-6-2-7-15-25)26-16-8-3-9-17-26)23-31-21-19-30(20-22-31)18-10-13-24-11-4-1-5-12-24/h1-17,28H,18-23H2,(H,29,32)/p+1/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.513 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 426.584 g/mol	logS: -5.49286	SlogP: 2.9016	Reactive groups: 0

Topological Properties
Globularity: 0.072513	Sterimol/B1: 3.95344	Sterimol/B2: 4.40163	Sterimol/B3: 5.01319
Sterimol/B4: 7.75349	Sterimol/L: 20.6008

Surface and Volume Properties
Accessible surface: 799.41	Positive charged surface: 527.368	Negative charged surface: 272.042	Volume: 455.125
Hydrophobic surface: 732.137	Hydrophilic surface: 67.273

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs01648846
ENAMINE-ZINC05959757