MMsINC Database Search


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MMsINC code: MMs00269229

Type: Neutral
Formula: C₁₇H₂₁N₃O₂

SMILES:

o1nc(nc1CCC(=O)NC1CCCC1)-c1cc(ccc1)C

InChI:

InChI=1/C17H21N3O2/c1-12-5-4-6-13(11-12)17-19-16(22-20-17)10-9-15(21)18-14-7-2-3-8-14/h4-6,11,14H,2-3,7-10H2,1H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.771 kcal/mol

Physical Properties
Molecular Weight: 299.374 g/mol	logS: -4.70309	SlogP: 3.03639	Reactive groups: 0

Topological Properties
Globularity: 0.0378369	Sterimol/B1: 2.55787	Sterimol/B2: 3.53615	Sterimol/B3: 4.67938
Sterimol/B4: 5.11425	Sterimol/L: 19.2702

Surface and Volume Properties
Accessible surface: 590.81	Positive charged surface: 389.032	Negative charged surface: 201.778	Volume: 300.5
Hydrophobic surface: 505.16	Hydrophilic surface: 85.65

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.