MMsINC Database Search


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MMsINC code: MMs03171212

Type: Ionized
Formula: C₁₄H₂₂N₂+2

SMILES:

[NH+]12CC([NH2+]Cc3ccccc3)C(CC1)CC2

InChI:

InChI=1/C14H20N2/c1-2-4-12(5-3-1)10-15-14-11-16-8-6-13(14)7-9-16/h1-5,13-15H,6-11H2/p+2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7876 kcal/mol

Physical Properties
Molecular Weight: 218.344 g/mol	logS: -1.75204	SlogP: -0.3065	Reactive groups: 0

Topological Properties
Globularity: 0.11897	Sterimol/B1: 3.43099	Sterimol/B2: 3.58575	Sterimol/B3: 3.98911
Sterimol/B4: 4.28364	Sterimol/L: 14.1108

Surface and Volume Properties
Accessible surface: 461.984	Positive charged surface: 361.492	Negative charged surface: 100.492	Volume: 241.125
Hydrophobic surface: 404.247	Hydrophilic surface: 57.737

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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:

MMs03171211
PUBCHEM-ZINC04786837