MMsINC Database Search


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MMsINC code: MMs02229847

Type: Neutral
Formula: C₉H₂₀N₂O₂

SMILES:

O(CCN(CC)CC)C(=O)NCC

InChI:

InChI=1/C9H20N2O2/c1-4-10-9(12)13-8-7-11(5-2)6-3/h4-8H2,1-3H3,(H,10,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.30644 kcal/mol

Physical Properties
Molecular Weight: 188.271 g/mol	logS: -0.71945	SlogP: 1.0743	Reactive groups: 0

Topological Properties
Globularity: 0.152347	Sterimol/B1: 2.5335	Sterimol/B2: 3.80407	Sterimol/B3: 4.86895
Sterimol/B4: 5.13783	Sterimol/L: 13.1386

Surface and Volume Properties
Accessible surface: 452.882	Positive charged surface: 358.817	Negative charged surface: 94.0655	Volume: 205.625
Hydrophobic surface: 325.86	Hydrophilic surface: 127.022

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs02229848
NCID-ZINC01569173