MMsINC Database Search


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MMsINC code: MMs03345602

Type: Neutral
Formula: C₁₈H₂₀N₄O

SMILES:

Oc1ccccc1Nc1nc(nc2c1cccc2)CCN(C)C

InChI:

InChI=1/C18H20N4O/c1-22(2)12-11-17-19-14-8-4-3-7-13(14)18(21-17)20-15-9-5-6-10-16(15)23/h3-10,23H,11-12H2,1-2H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1296 kcal/mol

Physical Properties
Molecular Weight: 308.385 g/mol	logS: -3.46879	SlogP: 3.18307	Reactive groups: 0

Topological Properties
Globularity: 0.0810283	Sterimol/B1: 2.70758	Sterimol/B2: 4.12221	Sterimol/B3: 6.64357
Sterimol/B4: 7.53285	Sterimol/L: 13.9255

Surface and Volume Properties
Accessible surface: 574.2	Positive charged surface: 401.864	Negative charged surface: 167.62	Volume: 308.125
Hydrophobic surface: 489.218	Hydrophilic surface: 84.982

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

MMs03345603
PUBCHEM-ZINC05680186