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COMGENEX-ZINC05091121

MMsINC code: MMs01173547

Type: Ionized
Formula: C₂₄H₃₂N₃O+

SMILES:

O=C(N(CC1CC[NH2+]CC1)C\C(=C/c1ccccc1)\C)NCc1ccccc1

InChI:

InChI=1/C24H31N3O/c1-20(16-21-8-4-2-5-9-21)18-27(19-23-12-14-25-15-13-23)24(28)26-17-22-10-6-3-7-11-22/h2-11,16,23,25H,12-15,17-19H2,1H3,(H,26,28)/p+1/b20-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.8848 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 378.54 g/mol	logS: -3.92817	SlogP: 3.5415	Reactive groups: 0

Topological Properties
Globularity: 0.090998	Sterimol/B1: 2.53971	Sterimol/B2: 4.63351	Sterimol/B3: 4.98643
Sterimol/B4: 8.22607	Sterimol/L: 16.8002

Surface and Volume Properties
Accessible surface: 705.291	Positive charged surface: 503.277	Negative charged surface: 202.014	Volume: 408.75
Hydrophobic surface: 615.256	Hydrophilic surface: 90.035

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs01173546
COMGENEX-ZINC05091121