MMsINC Database Search


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MMsINC code: MMs01581504

Type: Neutral
Formula: C₁₅H₁₉N₃O₂

SMILES:

O=C(NNC(=O)CN1CCCc2c1cccc2)C1CC1

InChI:

InChI=1/C15H19N3O2/c19-14(16-17-15(20)12-7-8-12)10-18-9-3-5-11-4-1-2-6-13(11)18/h1-2,4,6,12H,3,5,7-10H2,(H,16,19)(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.139 kcal/mol

Physical Properties
Molecular Weight: 273.336 g/mol	logS: -2.46385	SlogP: 0.99657	Reactive groups: 0

Topological Properties
Globularity: 0.025813	Sterimol/B1: 2.97894	Sterimol/B2: 3.04849	Sterimol/B3: 3.23522
Sterimol/B4: 6.72823	Sterimol/L: 16.8881

Surface and Volume Properties
Accessible surface: 528.966	Positive charged surface: 341.336	Negative charged surface: 187.63	Volume: 267.625
Hydrophobic surface: 377.684	Hydrophilic surface: 151.282

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.