MMsINC Database Search


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MMsINC code: MMs02137120

Type: Neutral
Formula: C₁₄H₁₉N₃O₂

SMILES:

O=C(NNC(=O)c1ccc(N(C)C)cc1)C1CCC1

InChI:

InChI=1/C14H19N3O2/c1-17(2)12-8-6-11(7-9-12)14(19)16-15-13(18)10-4-3-5-10/h6-10H,3-5H2,1-2H3,(H,15,18)(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8654 kcal/mol

Physical Properties
Molecular Weight: 261.325 g/mol	logS: -2.56699	SlogP: 1.3137	Reactive groups: 0

Topological Properties
Globularity: 0.0178044	Sterimol/B1: 3.06905	Sterimol/B2: 3.11977	Sterimol/B3: 3.62443
Sterimol/B4: 4.50375	Sterimol/L: 17.5999

Surface and Volume Properties
Accessible surface: 525.325	Positive charged surface: 241.493	Negative charged surface: 115.264	Volume: 261.5
Hydrophobic surface: 429.436	Hydrophilic surface: 95.889

Pharmacophoric Properties
Hydrogen bond donors: 2	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.