MMsINC Database Search


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MMsINC code: MMs02978206

Type: Neutral
Formula: C₂₁H₂₂N₄O₂

SMILES:

O=C(NCCC)c1cnn(c1NC(=O)c1ccc(cc1)C)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.122 kcal/mol

Physical Properties
Molecular Weight: 362.433 g/mol	logS: -4.96907	SlogP: 3.57282	Reactive groups: 0

Topological Properties
Globularity: 0.045882	Sterimol/B1: 3.28655	Sterimol/B2: 3.38036	Sterimol/B3: 5.36951
Sterimol/B4: 8.7028	Sterimol/L: 16.5917

Surface and Volume Properties
Accessible surface: 649.192	Positive charged surface: 411.264	Negative charged surface: 237.928	Volume: 357.125
Hydrophobic surface: 553.423	Hydrophilic surface: 95.769

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.