MMsINC Database Search


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MMsINC code: MMs00245435

Type: Neutral
Formula: C₂₁H₂₂N₄O₂

SMILES:

O=C1Nc2c(C=C1CN(C(=O)c1nccnc1)C1CCCC1)cc(cc2)C

InChI:

InChI=1/C21H22N4O2/c1-14-6-7-18-15(10-14)11-16(20(26)24-18)13-25(17-4-2-3-5-17)21(27)19-12-22-8-9-23-19/h6-12,17H,2-5,13H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.931 kcal/mol

Physical Properties
Molecular Weight: 362.433 g/mol	logS: -3.12574	SlogP: 3.20552	Reactive groups: 0

Topological Properties
Globularity: 0.107798	Sterimol/B1: 3.10459	Sterimol/B2: 4.95723	Sterimol/B3: 5.46217
Sterimol/B4: 6.47666	Sterimol/L: 15.8829

Surface and Volume Properties
Accessible surface: 587.826	Positive charged surface: 424.184	Negative charged surface: 163.642	Volume: 346.125
Hydrophobic surface: 502.029	Hydrophilic surface: 85.797

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.