MMsINC Database Search


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MMsINC code: MMs00382567

Type: Neutral
Formula: C₁₅H₁₉N₃O₃

SMILES:

O=C(NNC(=O)C(=O)N1CCCCC1)c1ccccc1C

InChI:

InChI=1/C15H19N3O3/c1-11-7-3-4-8-12(11)13(19)16-17-14(20)15(21)18-9-5-2-6-10-18/h3-4,7-8H,2,5-6,9-10H2,1H3,(H,16,19)(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.289 kcal/mol

Physical Properties
Molecular Weight: 289.335 g/mol	logS: -3.11015	SlogP: 0.76852	Reactive groups: 0

Topological Properties
Globularity: 0.0193163	Sterimol/B1: 1.969	Sterimol/B2: 2.87589	Sterimol/B3: 3.27147
Sterimol/B4: 6.83173	Sterimol/L: 16.7666

Surface and Volume Properties
Accessible surface: 536.696	Positive charged surface: 355.9	Negative charged surface: 180.797	Volume: 275.5
Hydrophobic surface: 418.214	Hydrophilic surface: 118.482

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.