MMsINC Database Search


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MMsINC code: MMs01178968

Type: Neutral
Formula: C₁₈H₂₂N₄O

SMILES:

O=C(N(Cc1nccn1C)C(C)C)c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C18H22N4O/c1-13(2)22(12-17-19-9-10-20(17)3)18(23)15-11-21(4)16-8-6-5-7-14(15)16/h5-11,13H,12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.594 kcal/mol

Physical Properties
Molecular Weight: 310.401 g/mol	logS: -2.3613	SlogP: 3.9474	Reactive groups: 0

Topological Properties
Globularity: 0.099606	Sterimol/B1: 2.13647	Sterimol/B2: 2.55778	Sterimol/B3: 4.44464
Sterimol/B4: 8.31682	Sterimol/L: 14.4084

Surface and Volume Properties
Accessible surface: 539.5	Positive charged surface: 385.811	Negative charged surface: 148.068	Volume: 313.75
Hydrophobic surface: 456.266	Hydrophilic surface: 83.234

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.