MMsINC Database Search


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MMsINC code: MMs03411336

Type: Neutral
Formula: C₁₈H₂₂N₄O

SMILES:

O=C1Nc2c(nc(cc2C)C(C)(C)C)N(c2ncccc12)CC

InChI:

InChI=1/C18H22N4O/c1-6-22-15-12(8-7-9-19-15)17(23)21-14-11(2)10-13(18(3,4)5)20-16(14)22/h7-10H,6H2,1-5H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.041 kcal/mol

Physical Properties
Molecular Weight: 310.401 g/mol	logS: -2.97326	SlogP: 3.80622	Reactive groups: 0

Topological Properties
Globularity: 0.257052	Sterimol/B1: 2.33656	Sterimol/B2: 3.16811	Sterimol/B3: 6.62785
Sterimol/B4: 7.33598	Sterimol/L: 13.5385

Surface and Volume Properties
Accessible surface: 550.376	Positive charged surface: 373.025	Negative charged surface: 177.351	Volume: 312.375
Hydrophobic surface: 412.268	Hydrophilic surface: 138.108

Pharmacophoric Properties
Hydrogen bond donors: 1	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.