MMsINC Database Search


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MMsINC code: MMs02711985

Type: Neutral
Formula: C₁₇H₂₄N₄O₂

SMILES:

O(CC)c1ccc(NC(=O)NC(C)c2cnn(CC)c2C)cc1

InChI:

InChI=1/C17H24N4O2/c1-5-21-13(4)16(11-18-21)12(3)19-17(22)20-14-7-9-15(10-8-14)23-6-2/h7-12H,5-6H2,1-4H3,(H2,19,20,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1783 kcal/mol

Physical Properties
Molecular Weight: 316.405 g/mol	logS: -2.87154	SlogP: 3.85472	Reactive groups: 0

Topological Properties
Globularity: 0.0294818	Sterimol/B1: 3.47934	Sterimol/B2: 3.66286	Sterimol/B3: 3.8087
Sterimol/B4: 4.15095	Sterimol/L: 21.3771

Surface and Volume Properties
Accessible surface: 616.654	Positive charged surface: 424.785	Negative charged surface: 191.869	Volume: 321
Hydrophobic surface: 472.282	Hydrophilic surface: 144.372

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.