MMsINC Database Search


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MMsINC code: MMs01232970

Type: Neutral
Formula: C₁₈H₁₉N₃O

SMILES:

O=C(NC(C(C)C)c1[nH]c2c(n1)cccc2)c1ccccc1

InChI:

InChI=1/C18H19N3O/c1-12(2)16(21-18(22)13-8-4-3-5-9-13)17-19-14-10-6-7-11-15(14)20-17/h3-12,16H,1-2H3,(H,19,20)(H,21,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2442 kcal/mol

Physical Properties
Molecular Weight: 293.37 g/mol	logS: -4.28118	SlogP: 3.7855	Reactive groups: 0

Topological Properties
Globularity: 0.0682499	Sterimol/B1: 2.3453	Sterimol/B2: 3.43248	Sterimol/B3: 3.72874
Sterimol/B4: 7.82723	Sterimol/L: 16.3524

Surface and Volume Properties
Accessible surface: 543.371	Positive charged surface: 314.19	Negative charged surface: 229.182	Volume: 296.125
Hydrophobic surface: 455.213	Hydrophilic surface: 88.158

Pharmacophoric Properties
Hydrogen bond donors: 3	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.