MMsINC Database Search


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MMsINC code: MMs01954606

Type: Neutral
Formula: C₁₈H₂₂N₄O

SMILES:

O(C)c1cc2c(n(c3c2ncnc3N2CCC(CC2)C)C)cc1

InChI:

InChI=1/C18H22N4O/c1-12-6-8-22(9-7-12)18-17-16(19-11-20-18)14-10-13(23-3)4-5-15(14)21(17)2/h4-5,10-12H,6-9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9497 kcal/mol

Physical Properties
Molecular Weight: 310.401 g/mol	logS: -3.84555	SlogP: 3.7256	Reactive groups: 0

Topological Properties
Globularity: 0.0459627	Sterimol/B1: 2.70111	Sterimol/B2: 3.59927	Sterimol/B3: 3.64029
Sterimol/B4: 7.3093	Sterimol/L: 17.765

Surface and Volume Properties
Accessible surface: 553.262	Positive charged surface: 431.599	Negative charged surface: 115.974	Volume: 311.375
Hydrophobic surface: 451.394	Hydrophilic surface: 101.868

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.