MMsINC Database Search


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MMsINC code: MMs00482991

Type: Neutral
Formula: C₇H₁₆N₂O₂

SMILES:

OC(=O)C(NC)CCCCN

InChI:

InChI=1/C7H16N2O2/c1-9-6(7(10)11)4-2-3-5-8/h6,9H,2-5,8H2,1H3,(H,10,11)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.3159 kcal/mol

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

Topological Properties
Globularity: 0.065546	Sterimol/B1: 2.36805	Sterimol/B2: 2.74187	Sterimol/B3: 2.84091
Sterimol/B4: 6.21727	Sterimol/L: 12.0282

Surface and Volume Properties
Accessible surface: 384.969	Positive charged surface: 311.61	Negative charged surface: 73.3596	Volume: 167.5
Hydrophobic surface: 213.83	Hydrophilic surface: 171.139

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

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Ions/Tautomers related molecules

MMs00482992
BACHEM-ZINC02390914