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ENAMINE-ZINC05825377

MMsINC code: MMs01641281

Type: Ionized
Formula: C₂₃H₃₀N₃O₂+

SMILES:

O=C(C(NC(=O)CN1CC[NH+](CC1)Cc1ccccc1)Cc1ccccc1)C

InChI:

InChI=1/C23H29N3O2/c1-19(27)22(16-20-8-4-2-5-9-20)24-23(28)18-26-14-12-25(13-15-26)17-21-10-6-3-7-11-21/h2-11,22H,12-18H2,1H3,(H,24,28)/p+1/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.226 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 380.512 g/mol	logS: -3.61932	SlogP: 0.96997	Reactive groups: 0

Topological Properties
Globularity: 0.0632233	Sterimol/B1: 2.39698	Sterimol/B2: 3.72633	Sterimol/B3: 4.07895
Sterimol/B4: 9.08322	Sterimol/L: 18.0029

Surface and Volume Properties
Accessible surface: 704.265	Positive charged surface: 471.802	Negative charged surface: 232.463	Volume: 401
Hydrophobic surface: 621.935	Hydrophilic surface: 82.33

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:

MMs01641280
ENAMINE-ZINC05825377