MMsINC Database Search


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MMsINC code: MMs01535736

Type: Neutral
Formula: C₁₃H₂₅N₃O

SMILES:

O=C(N1CC(CC(C1)C)C)CN1CCNCC1

InChI:

InChI=1/C13H25N3O/c1-11-7-12(2)9-16(8-11)13(17)10-15-5-3-14-4-6-15/h11-12,14H,3-10H2,1-2H3/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.664 kcal/mol

Physical Properties
Molecular Weight: 239.363 g/mol	logS: -0.62848	SlogP: 0.3961	Reactive groups: 0

Topological Properties
Globularity: 0.0977846	Sterimol/B1: 2.30579	Sterimol/B2: 3.1362	Sterimol/B3: 3.96175
Sterimol/B4: 6.37521	Sterimol/L: 13.7656

Surface and Volume Properties
Accessible surface: 480.847	Positive charged surface: 411.41	Negative charged surface: 69.4364	Volume: 256.875
Hydrophobic surface: 389.692	Hydrophilic surface: 91.155

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01535737
ENAMINE-ZINC04218732