MMsINC Database Search


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MMsINC code: MMs00967659

Type: Neutral
Formula: C₁₈H₂₃N₃O₂

SMILES:

o1nc(nc1CCC(=O)N1CCCCCC1)-c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3473 kcal/mol

Physical Properties
Molecular Weight: 313.401 g/mol	logS: -4.5971	SlogP: 3.38019	Reactive groups: 0

Topological Properties
Globularity: 0.0538084	Sterimol/B1: 3.10133	Sterimol/B2: 3.67093	Sterimol/B3: 4.64624
Sterimol/B4: 4.84949	Sterimol/L: 18.9021

Surface and Volume Properties
Accessible surface: 591.518	Positive charged surface: 398.133	Negative charged surface: 193.386	Volume: 313.875
Hydrophobic surface: 518.577	Hydrophilic surface: 72.941

Pharmacophoric Properties
Hydrogen bond donors: 0	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.