MMsINC Database Search


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MMsINC code: MMs00967805

Type: Neutral
Formula: C₁₇H₂₁N₃O₂

SMILES:

o1nc(nc1CCC(=O)NC1CCCC1)-c1ccc(cc1)C

InChI:

InChI=1/C17H21N3O2/c1-12-6-8-13(9-7-12)17-19-16(22-20-17)11-10-15(21)18-14-4-2-3-5-14/h6-9,14H,2-5,10-11H2,1H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9085 kcal/mol

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

Topological Properties
Globularity: 0.0324958	Sterimol/B1: 2.64885	Sterimol/B2: 3.16632	Sterimol/B3: 3.71061
Sterimol/B4: 5.88445	Sterimol/L: 19.6874

Surface and Volume Properties
Accessible surface: 592.654	Positive charged surface: 389.832	Negative charged surface: 202.822	Volume: 298.875
Hydrophobic surface: 505.5	Hydrophilic surface: 87.154

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.