MMsINC Database Search


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MMsINC code: MMs02429378

Type: Neutral
Formula: C₁₆H₁₇N₂+

SMILES:

[NH+]12CC(C=CC1c1[nH]c3c(c1CC2)cccc3)=C

InChI:

InChI=1/C16H16N2/c1-11-6-7-15-16-13(8-9-18(15)10-11)12-4-2-3-5-14(12)17-16/h2-7,15,17H,1,8-10H2/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.7363 kcal/mol

Physical Properties
Molecular Weight: 237.326 g/mol	logS: -3.01911	SlogP: 1.87147	Reactive groups: 0

Topological Properties
Globularity: 0.045771	Sterimol/B1: 2.097	Sterimol/B2: 3.69864	Sterimol/B3: 4.04184
Sterimol/B4: 4.83769	Sterimol/L: 14.5575

Surface and Volume Properties
Accessible surface: 462.044	Positive charged surface: 299.368	Negative charged surface: 157.638	Volume: 249.125
Hydrophobic surface: 371.942	Hydrophilic surface: 90.102

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

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Ions/Tautomers related molecules

MMs02429379
NCID-ZINC05023746