MMsINC Database Search


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

MMsINC code: MMs02023548

Type: Neutral
Formula: C₁₈H₂₃N₃O₂

SMILES:

O=C(C(=O)NCCCN1CCCC1)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C18H23N3O2/c1-13-16(14-7-2-3-8-15(14)20-13)17(22)18(23)19-9-6-12-21-10-4-5-11-21/h2-3,7-8,20H,4-6,9-12H2,1H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.102 kcal/mol

Physical Properties
Molecular Weight: 313.401 g/mol	logS: -3.11769	SlogP: 2.26112	Reactive groups: 0

Topological Properties
Globularity: 0.0319582	Sterimol/B1: 2.22679	Sterimol/B2: 3.16479	Sterimol/B3: 3.98789
Sterimol/B4: 8.30243	Sterimol/L: 18.8544

Surface and Volume Properties
Accessible surface: 611.241	Positive charged surface: 417.567	Negative charged surface: 189.393	Volume: 317.625
Hydrophobic surface: 509.131	Hydrophilic surface: 102.11

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

MMs02023549
IFLAB-ZINC04163780