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MMsINC code: MMs01251191

Type: Neutral
Formula: C₁₃H₂₀N₄O

SMILES:

O=C(NN)CCN1CCN(CC1)c1ccccc1

InChI:

InChI=1/C13H20N4O/c14-15-13(18)6-7-16-8-10-17(11-9-16)12-4-2-1-3-5-12/h1-5H,6-11,14H2,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.397 kcal/mol

Physical Properties
Molecular Weight: 248.33 g/mol	logS: -1.49943	SlogP: 0.1886	Reactive groups: 0

Topological Properties
Globularity: 0.0377912	Sterimol/B1: 2.43881	Sterimol/B2: 3.38981	Sterimol/B3: 3.62571
Sterimol/B4: 4.57536	Sterimol/L: 17.2845

Surface and Volume Properties
Accessible surface: 502.426	Positive charged surface: 363.208	Negative charged surface: 139.218	Volume: 249.625
Hydrophobic surface: 350.319	Hydrophilic surface: 152.107

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

MMs01251192
ENAMINE-ZINC02454797