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MMsINC code: MMs02284900

Type: Neutral
Formula: C₁₄H₁₉N₃O₂

SMILES:

O=C(N)C1N(CCC1)C(=O)C(N)Cc1ccccc1

InChI:

InChI=1/C14H19N3O2/c15-11(9-10-5-2-1-3-6-10)14(19)17-8-4-7-12(17)13(16)18/h1-3,5-6,11-12H,4,7-9,15H2,(H2,16,18)/t11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0469 kcal/mol

Physical Properties
Molecular Weight: 261.325 g/mol	logS: -2.00879	SlogP: 0.03267	Reactive groups: 0

Topological Properties
Globularity: 0.0551908	Sterimol/B1: 2.71831	Sterimol/B2: 3.58508	Sterimol/B3: 4.03588
Sterimol/B4: 4.81867	Sterimol/L: 14.9731

Surface and Volume Properties
Accessible surface: 489.154	Positive charged surface: 321.468	Negative charged surface: 167.686	Volume: 260
Hydrophobic surface: 333.705	Hydrophilic surface: 155.449

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

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

MMs02284901
NCID-ZINC01643432