MMsINC Database Search


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MMsINC code: MMs01953316

Type: Neutral
Formula: C₁₇H₂₂N₄O₂

SMILES:

O=C1NC(=O)N(C=2NCN(CC1=2)CCC)c1cc(C)c(cc1)C

InChI:

InChI=1/C17H22N4O2/c1-4-7-20-9-14-15(18-10-20)21(17(23)19-16(14)22)13-6-5-11(2)12(3)8-13/h5-6,8,18H,4,7,9-10H2,1-3H3,(H,19,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.747 kcal/mol

Physical Properties
Molecular Weight: 314.389 g/mol	logS: -3.49126	SlogP: 1.84394	Reactive groups: 0

Topological Properties
Globularity: 0.0925336	Sterimol/B1: 2.46264	Sterimol/B2: 4.02935	Sterimol/B3: 4.37313
Sterimol/B4: 8.41876	Sterimol/L: 15.7495

Surface and Volume Properties
Accessible surface: 572.245	Positive charged surface: 391.369	Negative charged surface: 180.876	Volume: 305.125
Hydrophobic surface: 403.008	Hydrophilic surface: 169.237

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.