MMsINC Database Search


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MMsINC code: MMs03022642

Type: Neutral
Formula: C₁₂H₂₅N₃O₂

SMILES:

O(C(=O)N1CCN(CC1)CCN(CC)CC)C

InChI:

InChI=1/C12H25N3O2/c1-4-13(5-2)6-7-14-8-10-15(11-9-14)12(16)17-3/h4-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9949 kcal/mol

Physical Properties
Molecular Weight: 243.351 g/mol	logS: -0.33298	SlogP: 0.7122	Reactive groups: 0

Topological Properties
Globularity: 0.0470818	Sterimol/B1: 2.34578	Sterimol/B2: 2.86277	Sterimol/B3: 3.6994
Sterimol/B4: 6.81006	Sterimol/L: 15.7776

Surface and Volume Properties
Accessible surface: 515.655	Positive charged surface: 443.356	Negative charged surface: 72.2989	Volume: 259.375
Hydrophobic surface: 430.556	Hydrophilic surface: 85.099

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules

MMs03022643
PUBCHEM-ZINC03614228