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CHEMDIV-ZINC04193908

MMsINC code: MMs00932193

Type: Ionized
Formula: C₂₁H₂₅N₄O₂+

SMILES:

O=C1NN=C(c2c1cccc2)C(=O)NCCC[NH+](Cc1ccccc1)CC

InChI:

InChI=1/C21H24N4O2/c1-2-25(15-16-9-4-3-5-10-16)14-8-13-22-21(27)19-17-11-6-7-12-18(17)20(26)24-23-19/h3-7,9-12H,2,8,13-15H2,1H3,(H,22,27)(H,24,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8386 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 365.457 g/mol	logS: -4.5344	SlogP: 1.0118	Reactive groups: 0

Topological Properties
Globularity: 0.0717541	Sterimol/B1: 2.57169	Sterimol/B2: 3.44873	Sterimol/B3: 5.14594
Sterimol/B4: 9.27928	Sterimol/L: 16.4882

Surface and Volume Properties
Accessible surface: 671.102	Positive charged surface: 431.555	Negative charged surface: 239.547	Volume: 369.625
Hydrophobic surface: 493.249	Hydrophilic surface: 177.853

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs00932192
CHEMDIV-ZINC04193908