MMsINC Database Search


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MMsINC code: MMs02327012

Type: Ionized
Formula: C₁₄H₂₃N₂+

SMILES:

[NH+]1(CCN(CC1c1ccccc1)CC)CC

InChI:

InChI=1/C14H22N2/c1-3-15-10-11-16(4-2)14(12-15)13-8-6-5-7-9-13/h5-9,14H,3-4,10-12H2,1-2H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0755 kcal/mol

Physical Properties
Molecular Weight: 219.352 g/mol	logS: -1.93309	SlogP: 1.0635	Reactive groups: 0

Topological Properties
Globularity: 0.142683	Sterimol/B1: 2.80722	Sterimol/B2: 3.55509	Sterimol/B3: 4.09945
Sterimol/B4: 6.83655	Sterimol/L: 13.4349

Surface and Volume Properties
Accessible surface: 473.89	Positive charged surface: 358.621	Negative charged surface: 115.268	Volume: 251.375
Hydrophobic surface: 418.344	Hydrophilic surface: 55.546

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:

MMs02327010
NCID-ZINC01696237