MMsINC Database Search


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MMsINC code: MMs02899250

Type: Neutral
Formula: C₁₄H₂₀N₄O

SMILES:

OCCNc1nc(nc2c1cccc2)CCN(C)C

InChI:

InChI=1/C14H20N4O/c1-18(2)9-7-13-16-12-6-4-3-5-11(12)14(17-13)15-8-10-19/h3-6,19H,7-10H2,1-2H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5684 kcal/mol

Physical Properties
Molecular Weight: 260.341 g/mol	logS: -1.80434	SlogP: 1.13807	Reactive groups: 0

Topological Properties
Globularity: 0.0591203	Sterimol/B1: 2.36444	Sterimol/B2: 4.08765	Sterimol/B3: 5.99968
Sterimol/B4: 6.37135	Sterimol/L: 14.0331

Surface and Volume Properties
Accessible surface: 532.339	Positive charged surface: 421.859	Negative charged surface: 105.476	Volume: 266
Hydrophobic surface: 434.653	Hydrophilic surface: 97.686

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

MMs02899251
PUBCHEM-ZINC02548447