MMsINC Database Search


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MMsINC code: MMs03901972

Type: Neutral
Formula: C₁₈H₂₂N₄O

SMILES:

OCCn1c2ncnc(Nc3cc(C)c(cc3)C)c2c(C)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6344 kcal/mol

Physical Properties
Molecular Weight: 310.401 g/mol	logS: -4.85945	SlogP: 3.66728	Reactive groups: 0

Topological Properties
Globularity: 0.0434774	Sterimol/B1: 2.74343	Sterimol/B2: 3.94322	Sterimol/B3: 4.03635
Sterimol/B4: 5.85814	Sterimol/L: 16.988

Surface and Volume Properties
Accessible surface: 580.71	Positive charged surface: 398.022	Negative charged surface: 177.537	Volume: 315.25
Hydrophobic surface: 468.781	Hydrophilic surface: 111.929

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: no related molecules available.