MMsINC Database Search


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MMsINC code: MMs00270939

Type: Neutral
Formula: C₁₇H₂₁N₃O₂

SMILES:

o1nc(nc1CCC(=O)NC1CCCCC1)-c1ccccc1

InChI:

InChI=1/C17H21N3O2/c21-15(18-14-9-5-2-6-10-14)11-12-16-19-17(20-22-16)13-7-3-1-4-8-13/h1,3-4,7-8,14H,2,5-6,9-12H2,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8573 kcal/mol

Physical Properties
Molecular Weight: 299.374 g/mol	logS: -4.74439	SlogP: 3.11807	Reactive groups: 0

Topological Properties
Globularity: 0.0335518	Sterimol/B1: 2.91103	Sterimol/B2: 3.31862	Sterimol/B3: 4.02522
Sterimol/B4: 5.15906	Sterimol/L: 19.4273

Surface and Volume Properties
Accessible surface: 588.17	Positive charged surface: 391.057	Negative charged surface: 197.113	Volume: 297.625
Hydrophobic surface: 498.996	Hydrophilic surface: 89.174

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.