MMsINC Database Search


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MMsINC code: MMs02243071

Type: Neutral
Formula: C₁₄H₂₆N₄O₂

SMILES:

O=C1NCC(NC1(C)C1(NC(CNC1=O)(C)C)C)(C)C

InChI:

InChI=1/C14H26N4O2/c1-11(2)7-15-9(19)13(5,17-11)14(6)10(20)16-8-12(3,4)18-14/h17-18H,7-8H2,1-6H3,(H,15,19)(H,16,20)/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.62 kcal/mol

Physical Properties
Molecular Weight: 282.388 g/mol	logS: -1.7305	SlogP: -0.5002	Reactive groups: 0

Topological Properties
Globularity: 0.239522	Sterimol/B1: 2.77663	Sterimol/B2: 4.02659	Sterimol/B3: 4.09369
Sterimol/B4: 5.1602	Sterimol/L: 12.4937

Surface and Volume Properties
Accessible surface: 465.679	Positive charged surface: 333.043	Negative charged surface: 132.635	Volume: 281.25
Hydrophobic surface: 278.862	Hydrophilic surface: 186.817

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.