MMsINC Database Search


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

MMsINC code: MMs03922899

Type: Neutral
Formula: C₇H₁₆N₂O₂

SMILES:

OC(=O)C(N)CCCCNC

InChI:

InChI=1/C7H16N2O2/c1-9-5-3-2-4-6(8)7(10)11/h6,9H,2-5,8H2,1H3,(H,10,11)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.8041 kcal/mol

Physical Properties
Molecular Weight: 160.217 g/mol	logS: 0.35001	SlogP: -0.212	Reactive groups: 0

Topological Properties
Globularity: 0.0609732	Sterimol/B1: 2.83473	Sterimol/B2: 3.00218	Sterimol/B3: 3.13943
Sterimol/B4: 3.83483	Sterimol/L: 13.5442

Surface and Volume Properties
Accessible surface: 389.824	Positive charged surface: 308.51	Negative charged surface: 81.314	Volume: 168.125
Hydrophobic surface: 216.746	Hydrophilic surface: 173.078

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

search links for this molecule:

Ions/Tautomers related molecules

MMs03922900
SIAL-ZINC04557059