MMsINC Database Search


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MMsINC code: MMs01927202

Type: Neutral
Formula: C₁₇H₁₇N₃O₂

SMILES:

o1c2c(nc(nc2N2CCC(=O)CC2)CC)c2c1cccc2

InChI:

InChI=1/C17H17N3O2/c1-2-14-18-15-12-5-3-4-6-13(12)22-16(15)17(19-14)20-9-7-11(21)8-10-20/h3-6H,2,7-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6099 kcal/mol

Physical Properties
Molecular Weight: 295.342 g/mol	logS: -4.22531	SlogP: 3.10767	Reactive groups: 0

Topological Properties
Globularity: 0.0520687	Sterimol/B1: 2.54111	Sterimol/B2: 2.6219	Sterimol/B3: 3.7441
Sterimol/B4: 9.6017	Sterimol/L: 14.6422

Surface and Volume Properties
Accessible surface: 541.904	Positive charged surface: 358.418	Negative charged surface: 177.516	Volume: 281.875
Hydrophobic surface: 425.401	Hydrophilic surface: 116.503

Pharmacophoric Properties
Hydrogen bond donors: 0	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.