MMsINC Database Search


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MMsINC code: MMs03286306

Type: Neutral
Formula: C₁₅H₁₉N₃O₃

SMILES:

O=C(N1CCCc2c1cccc2)CCC(=O)NNC(=O)C

InChI:

InChI=1/C15H19N3O3/c1-11(19)16-17-14(20)8-9-15(21)18-10-4-6-12-5-2-3-7-13(12)18/h2-3,5,7H,4,6,8-10H2,1H3,(H,16,19)(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8104 kcal/mol

Physical Properties
Molecular Weight: 289.335 g/mol	logS: -2.09488	SlogP: 0.91327	Reactive groups: 0

Topological Properties
Globularity: 0.015999	Sterimol/B1: 2.85435	Sterimol/B2: 3.1352	Sterimol/B3: 4.65598
Sterimol/B4: 5.29826	Sterimol/L: 18.0238

Surface and Volume Properties
Accessible surface: 544.608	Positive charged surface: 360.378	Negative charged surface: 184.23	Volume: 274.875
Hydrophobic surface: 407.524	Hydrophilic surface: 137.084

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.