MMsINC Database Search


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MMsINC code: MMs00137712

Type: Neutral
Formula: C₁₈H₁₇N₃O

SMILES:

O=C1N(CC(C1)c1[nH]c2c(n1)cc(cc2)C)c1ccccc1

InChI:

InChI=1/C18H17N3O/c1-12-7-8-15-16(9-12)20-18(19-15)13-10-17(22)21(11-13)14-5-3-2-4-6-14/h2-9,13H,10-11H2,1H3,(H,19,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4109 kcal/mol

Physical Properties
Molecular Weight: 291.354 g/mol	logS: -3.94111	SlogP: 3.39182	Reactive groups: 0

Topological Properties
Globularity: 0.0492437	Sterimol/B1: 3.53888	Sterimol/B2: 3.71512	Sterimol/B3: 3.80803
Sterimol/B4: 5.45666	Sterimol/L: 17.6759

Surface and Volume Properties
Accessible surface: 545.724	Positive charged surface: 319.06	Negative charged surface: 226.664	Volume: 287.5
Hydrophobic surface: 470.016	Hydrophilic surface: 75.708

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.