MMsINC Database Search


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MMsINC code: MMs02818042

Type: Neutral
Formula: C₂₁H₂₄N₄O₂

SMILES:

O=C(C=C(C)C)c1[nH]c2c(cccc2)c1CC(=O)NCCc1n(cnc1)C

InChI:

InChI=1/C21H24N4O2/c1-14(2)10-19(26)21-17(16-6-4-5-7-18(16)24-21)11-20(27)23-9-8-15-12-22-13-25(15)3/h4-7,10,12-13,24H,8-9,11H2,1-3H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7191 kcal/mol

Physical Properties
Molecular Weight: 364.449 g/mol	logS: -3.97776	SlogP: 3.31084	Reactive groups: 1

Topological Properties
Globularity: 0.0581057	Sterimol/B1: 3.00312	Sterimol/B2: 3.17597	Sterimol/B3: 3.86375
Sterimol/B4: 11.2222	Sterimol/L: 16.0667

Surface and Volume Properties
Accessible surface: 674.933	Positive charged surface: 474.412	Negative charged surface: 197.409	Volume: 367
Hydrophobic surface: 576.407	Hydrophilic surface: 98.526

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.