MMsINC Database Search


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MMsINC code: MMs00595135

Type: Neutral
Formula: C₁₄H₁₉N₃O₂

SMILES:

O(CC(=O)NCc1nc2c(n1CCC)cccc2)C

InChI:

InChI=1/C14H19N3O2/c1-3-8-17-12-7-5-4-6-11(12)16-13(17)9-15-14(18)10-19-2/h4-7H,3,8-10H2,1-2H3,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1761 kcal/mol

Physical Properties
Molecular Weight: 261.325 g/mol	logS: -2.34816	SlogP: 2.2417	Reactive groups: 0

Topological Properties
Globularity: 0.0804423	Sterimol/B1: 2.07905	Sterimol/B2: 2.70777	Sterimol/B3: 3.84219
Sterimol/B4: 8.56537	Sterimol/L: 16.0556

Surface and Volume Properties
Accessible surface: 520.057	Positive charged surface: 367.346	Negative charged surface: 152.711	Volume: 262.5
Hydrophobic surface: 410.516	Hydrophilic surface: 109.541

Pharmacophoric Properties
Hydrogen bond donors: 1	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.