MMsINC Database Search


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MMsINC code: MMs01180000

Type: Neutral
Formula: C₁₈H₂₀N₄O

SMILES:

O=C(N(Cc1nccn1C)C(C)C)c1nc2c(cc1)cccc2

InChI:

InChI=1/C18H20N4O/c1-13(2)22(12-17-19-10-11-21(17)3)18(23)16-9-8-14-6-4-5-7-15(14)20-16/h4-11,13H,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.894 kcal/mol

Physical Properties
Molecular Weight: 308.385 g/mol	logS: -2.91885	SlogP: 3.6447	Reactive groups: 0

Topological Properties
Globularity: 0.104581	Sterimol/B1: 2.54648	Sterimol/B2: 2.61091	Sterimol/B3: 4.48931
Sterimol/B4: 7.9117	Sterimol/L: 13.7407

Surface and Volume Properties
Accessible surface: 526.226	Positive charged surface: 354.312	Negative charged surface: 166.724	Volume: 307.25
Hydrophobic surface: 435.05	Hydrophilic surface: 91.176

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.