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ENAMINE-ZINC03212030

MMsINC code: MMs01308001

Type: Neutral
Formula: C₂₅H₃₃N₃O

SMILES:

O=C(NC1CCN(CC1)Cc1ccccc1)NC(C)(C)c1cc(ccc1)C(C)=C

InChI:

InChI=1/C25H33N3O/c1-19(2)21-11-8-12-22(17-21)25(3,4)27-24(29)26-23-13-15-28(16-14-23)18-20-9-6-5-7-10-20/h5-12,17,23H,1,13-16,18H2,2-4H3,(H2,26,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2251 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 391.559 g/mol	logS: -5.67191	SlogP: 5.4965	Reactive groups: 1

Topological Properties
Globularity: 0.0818678	Sterimol/B1: 2.31997	Sterimol/B2: 4.06575	Sterimol/B3: 5.31162
Sterimol/B4: 8.47127	Sterimol/L: 19.0999

Surface and Volume Properties
Accessible surface: 731.911	Positive charged surface: 493.611	Negative charged surface: 238.3	Volume: 418.75
Hydrophobic surface: 624.792	Hydrophilic surface: 107.119

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

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

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Ions/Tautomers related molecules

MMs01308002
ENAMINE-ZINC03212030