MMsINC Database Search


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MMsINC code: MMs01177175

Type: Neutral
Formula: C₁₈H₂₂N₄O

SMILES:

O=C(N(Cc1n(nc(c1)C)C)CCc1c2c([nH]c1)cccc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0127 kcal/mol

Physical Properties
Molecular Weight: 310.401 g/mol	logS: -2.34801	SlogP: 3.42659	Reactive groups: 0

Topological Properties
Globularity: 0.0798625	Sterimol/B1: 2.46367	Sterimol/B2: 3.3344	Sterimol/B3: 4.71558
Sterimol/B4: 7.44831	Sterimol/L: 15.6114

Surface and Volume Properties
Accessible surface: 560.875	Positive charged surface: 359.572	Negative charged surface: 197.54	Volume: 315.125
Hydrophobic surface: 451.607	Hydrophilic surface: 109.268

Pharmacophoric Properties
Hydrogen bond donors: 1	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.