MMsINC Database Search


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MMsINC code: MMs00875301

Type: Neutral
Formula: C₁₈H₂₃N₃O₂

SMILES:

o1nc(nc1CCC(=O)N1CCCCC1C)-c1ccc(cc1)C

InChI:

InChI=1/C18H23N3O2/c1-13-6-8-15(9-7-13)18-19-16(23-20-18)10-11-17(22)21-12-4-3-5-14(21)2/h6-9,14H,3-5,10-12H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7345 kcal/mol

Physical Properties
Molecular Weight: 313.401 g/mol	logS: -4.72254	SlogP: 3.37859	Reactive groups: 0

Topological Properties
Globularity: 0.0486893	Sterimol/B1: 3.07374	Sterimol/B2: 3.90034	Sterimol/B3: 4.68591
Sterimol/B4: 4.77142	Sterimol/L: 18.976

Surface and Volume Properties
Accessible surface: 597.63	Positive charged surface: 406.094	Negative charged surface: 191.536	Volume: 311.5
Hydrophobic surface: 515.082	Hydrophilic surface: 82.548

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.