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MMsINC code: MMs02429373

Type: Neutral
Formula: C₁₇H₁₉N₂+

SMILES:

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

InChI:

InChI=1/C17H18N2/c1-2-12-7-8-16-17-14(9-10-19(16)11-12)13-5-3-4-6-15(13)18-17/h2-8,16,18H,9-11H2,1H3/p+1/b12-2-/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.3574 kcal/mol

Physical Properties
Molecular Weight: 251.353 g/mol	logS: -3.34951	SlogP: 2.26157	Reactive groups: 0

Topological Properties
Globularity: 0.0398779	Sterimol/B1: 2.50958	Sterimol/B2: 3.84234	Sterimol/B3: 3.99621
Sterimol/B4: 4.60884	Sterimol/L: 15.977

Surface and Volume Properties
Accessible surface: 490.216	Positive charged surface: 326.431	Negative charged surface: 158.123	Volume: 267.25
Hydrophobic surface: 421.791	Hydrophilic surface: 68.425

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

MMs02429374
NCID-ZINC05023741