MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00978016

Type: Neutral
Formula: C₁₈H₃₁N₃O₂

SMILES:

O=C(C)c1c(C)c([nH]c1C)C(=O)NCCCN(CCC)CCC

InChI:

InChI=1/C18H31N3O2/c1-6-10-21(11-7-2)12-8-9-19-18(23)17-13(3)16(15(5)22)14(4)20-17/h20H,6-12H2,1-5H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7743 kcal/mol

Physical Properties
Molecular Weight: 321.465 g/mol	logS: -2.0709	SlogP: 3.07604	Reactive groups: 0

Topological Properties
Globularity: 0.0440637	Sterimol/B1: 2.25726	Sterimol/B2: 2.46853	Sterimol/B3: 4.66712
Sterimol/B4: 8.28	Sterimol/L: 18.725

Surface and Volume Properties
Accessible surface: 669.788	Positive charged surface: 474.773	Negative charged surface: 195.014	Volume: 348.5
Hydrophobic surface: 520.2	Hydrophilic surface: 149.588

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules

MMs00978017
CHEMDIV-ZINC05005647