MMsINC Database Search


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MMsINC code: MMs00241972

Type: Neutral
Formula: C₂₁H₂₂N₄O₂

SMILES:

O=C1Nc2c(C=C1CN(C(=O)c1nccnc1)C1CCCC1)cccc2C

InChI:

InChI=1/C21H22N4O2/c1-14-5-4-6-15-11-16(20(26)24-19(14)15)13-25(17-7-2-3-8-17)21(27)18-12-22-9-10-23-18/h4-6,9-12,17H,2-3,7-8,13H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.849 kcal/mol

Physical Properties
Molecular Weight: 362.433 g/mol	logS: -2.81229	SlogP: 3.20552	Reactive groups: 0

Topological Properties
Globularity: 0.112667	Sterimol/B1: 2.19833	Sterimol/B2: 3.65939	Sterimol/B3: 4.23391
Sterimol/B4: 9.8078	Sterimol/L: 14.7833

Surface and Volume Properties
Accessible surface: 580.644	Positive charged surface: 417.048	Negative charged surface: 163.596	Volume: 346.5
Hydrophobic surface: 504.177	Hydrophilic surface: 76.467

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.