MMsINC Database Search


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MMsINC code: MMs03953395

Type: Ionized
Formula: C₁₂H₂₃N₂O+

SMILES:

O=C(N1CC(CCC1)C)C1CC[NH2+]CC1

InChI:

InChI=1/C12H22N2O/c1-10-3-2-8-14(9-10)12(15)11-4-6-13-7-5-11/h10-11,13H,2-9H2,1H3/p+1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.4164 kcal/mol

Physical Properties
Molecular Weight: 211.329 g/mol	logS: -0.66445	SlogP: 0.2183	Reactive groups: 0

Topological Properties
Globularity: 0.121558	Sterimol/B1: 2.16066	Sterimol/B2: 2.98159	Sterimol/B3: 3.75998
Sterimol/B4: 6.6022	Sterimol/L: 12.2858

Surface and Volume Properties
Accessible surface: 445.726	Positive charged surface: 380.005	Negative charged surface: 65.7213	Volume: 230.875
Hydrophobic surface: 346.111	Hydrophilic surface: 99.615

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

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:

MMs03953394
VITASM-ZINC04592773