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CHEMDIV-ZINC03061706

MMsINC code: MMs00909209

Type: Neutral
Formula: C₂₂H₂₄N₄O₂

SMILES:

O=C1Nc2c(C=C1C(=O)NC1CCN(CC1)Cc1ccccc1)c(ncc2)C

InChI:

InChI=1/C22H24N4O2/c1-15-18-13-19(22(28)25-20(18)7-10-23-15)21(27)24-17-8-11-26(12-9-17)14-16-5-3-2-4-6-16/h2-7,10,13,17H,8-9,11-12,14H2,1H3,(H,24,27)(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7273 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 376.46 g/mol	logS: -3.67077	SlogP: 2.77272	Reactive groups: 0

Topological Properties
Globularity: 0.0650165	Sterimol/B1: 2.24892	Sterimol/B2: 3.53567	Sterimol/B3: 5.07461
Sterimol/B4: 6.48427	Sterimol/L: 19.6062

Surface and Volume Properties
Accessible surface: 649.819	Positive charged surface: 451.231	Negative charged surface: 198.588	Volume: 368.125
Hydrophobic surface: 537.471	Hydrophilic surface: 112.348

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00909210
CHEMDIV-ZINC03061706