MMsINC Database Search


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MMsINC code: MMs03215068

Type: Ionized
Formula: C₁₆H₂₁N₂+

SMILES:

[NH2+](C)C1Cc2c3c(cccc3[nH]c2)C1C=C(C)C

InChI:

InChI=1/C16H20N2/c1-10(2)7-13-12-5-4-6-14-16(12)11(9-18-14)8-15(13)17-3/h4-7,9,13,15,17-18H,8H2,1-3H3/p+1/t13-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3128 kcal/mol

Physical Properties
Molecular Weight: 241.358 g/mol	logS: -2.98127	SlogP: 2.33557	Reactive groups: 0

Topological Properties
Globularity: 0.105911	Sterimol/B1: 2.12355	Sterimol/B2: 4.49553	Sterimol/B3: 4.84396
Sterimol/B4: 6.63751	Sterimol/L: 12.7344

Surface and Volume Properties
Accessible surface: 488.037	Positive charged surface: 353.119	Negative charged surface: 130.478	Volume: 266.25
Hydrophobic surface: 398.464	Hydrophilic surface: 89.573

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs03215067
PUBCHEM-ZINC05159124