MMsINC Database Search


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MMsINC code: MMs02861860

Type: Ionized
Formula: C₁₄H₁₉N₂+

SMILES:

[NH2+]1CCCCC1Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C14H18N2/c1-2-7-14-13(6-1)11(10-16-14)9-12-5-3-4-8-15-12/h1-2,6-7,10,12,15-16H,3-5,8-9H2/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.9006 kcal/mol

Physical Properties
Molecular Weight: 215.32 g/mol	logS: -2.20651	SlogP: 1.82627	Reactive groups: 0

Topological Properties
Globularity: 0.148075	Sterimol/B1: 2.56425	Sterimol/B2: 3.64243	Sterimol/B3: 3.95774
Sterimol/B4: 6.54357	Sterimol/L: 12.8454

Surface and Volume Properties
Accessible surface: 450.29	Positive charged surface: 330.105	Negative charged surface: 116.478	Volume: 233.75
Hydrophobic surface: 380.242	Hydrophilic surface: 70.048

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs02861859
PUBCHEM-ZINC02037326