MMsINC Database Search


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MMsINC code: MMs02290948

Type: Ionized
Formula: C₉H₁₅N₂O+

SMILES:

O=C1NC(C#C)C1[NH+](CC)CC

InChI:

InChI=1/C9H14N2O/c1-4-7-8(9(12)10-7)11(5-2)6-3/h1,7-8H,5-6H2,2-3H3,(H,10,12)/p+1/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.286 kcal/mol

Physical Properties
Molecular Weight: 167.232 g/mol	logS: -1.35852	SlogP: -1.58869	Reactive groups: 0

Topological Properties
Globularity: 0.2527	Sterimol/B1: 2.18864	Sterimol/B2: 3.37778	Sterimol/B3: 4.51694
Sterimol/B4: 6.57871	Sterimol/L: 11.0496

Surface and Volume Properties
Accessible surface: 394.68	Positive charged surface: 226.616	Negative charged surface: 149.544	Volume: 185.25
Hydrophobic surface: 260.441	Hydrophilic surface: 134.239

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs02290947
NCID-ZINC01651617