MMsINC Database Search


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MMsINC code: MMs02310929

Type: Ionized
Formula: C₁₄H₂₃N₂O+

SMILES:

O=C(C(CC[NH+](C)C)c1ncccc1)CCC

InChI:

InChI=1/C14H22N2O/c1-4-7-14(17)12(9-11-16(2)3)13-8-5-6-10-15-13/h5-6,8,10,12H,4,7,9,11H2,1-3H3/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.2748 kcal/mol

Physical Properties
Molecular Weight: 235.351 g/mol	logS: -1.32022	SlogP: 1.069	Reactive groups: 1

Topological Properties
Globularity: 0.0978911	Sterimol/B1: 2.92985	Sterimol/B2: 3.12284	Sterimol/B3: 3.99009
Sterimol/B4: 8.04462	Sterimol/L: 14.6374

Surface and Volume Properties
Accessible surface: 517.858	Positive charged surface: 414.141	Negative charged surface: 103.717	Volume: 263
Hydrophobic surface: 406.207	Hydrophilic surface: 111.651

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02310928
NCID-ZINC01675591