MMsINC Database Search


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

MMsINC code: MMs00482993

Type: Neutral
Formula: C₁₂H₂₅N₃O₃

SMILES:

OC(=O)C(NC(=O)C(N)CCCCN)C(CC)C

InChI:

InChI=1/C12H25N3O3/c1-3-8(2)10(12(17)18)15-11(16)9(14)6-4-5-7-13/h8-10H,3-7,13-14H2,1-2H3,(H,15,16)(H,17,18)/t8-,9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.212 kcal/mol

Physical Properties
Molecular Weight: 259.35 g/mol	logS: -0.99295	SlogP: 0.0582	Reactive groups: 0

Topological Properties
Globularity: 0.0772625	Sterimol/B1: 2.46638	Sterimol/B2: 3.29641	Sterimol/B3: 5.46051
Sterimol/B4: 5.59024	Sterimol/L: 16.9919

Surface and Volume Properties
Accessible surface: 525.718	Positive charged surface: 395.248	Negative charged surface: 130.47	Volume: 264.625
Hydrophobic surface: 268.329	Hydrophilic surface: 257.389

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs00482994
BACHEM-ZINC02390916