MMsINC Database Search


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MMsINC code: MMs02816713

Type: Neutral
Formula: C₁₅H₂₀N₄O₂

SMILES:

Oc1nc2ncccc2c(NCC)c1C(=O)N(CC)CC

InChI:

InChI=1/C15H20N4O2/c1-4-16-12-10-8-7-9-17-13(10)18-14(20)11(12)15(21)19(5-2)6-3/h7-9H,4-6H2,1-3H3,(H2,16,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.098 kcal/mol

Physical Properties
Molecular Weight: 288.351 g/mol	logS: -3.19244	SlogP: 2.2492	Reactive groups: 0

Topological Properties
Globularity: 0.180142	Sterimol/B1: 2.20441	Sterimol/B2: 3.31743	Sterimol/B3: 5.03147
Sterimol/B4: 8.27315	Sterimol/L: 14.1434

Surface and Volume Properties
Accessible surface: 508.056	Positive charged surface: 340.769	Negative charged surface: 164.03	Volume: 282.875
Hydrophobic surface: 327.183	Hydrophilic surface: 180.873

Pharmacophoric Properties
Hydrogen bond donors: 2	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.