MMsINC Database Search


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MMsINC code: MMs02317672

Type: Neutral
Formula: C₁₉H₂₃N₂S+

SMILES:

S1c2c(N(c3c1cccc3)CCC[NH+]1CCCC1)cccc2

InChI:

InChI=1/C19H22N2S/c1-3-10-18-16(8-1)21(15-7-14-20-12-5-6-13-20)17-9-2-4-11-19(17)22-18/h1-4,8-11H,5-7,12-15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8028 kcal/mol

Physical Properties
Molecular Weight: 311.473 g/mol	logS: -4.36785	SlogP: 3.3581	Reactive groups: 0

Topological Properties
Globularity: 0.0700687	Sterimol/B1: 2.44922	Sterimol/B2: 3.47821	Sterimol/B3: 3.55105
Sterimol/B4: 10.1363	Sterimol/L: 14.9435

Surface and Volume Properties
Accessible surface: 574.804	Positive charged surface: 390.147	Negative charged surface: 184.657	Volume: 323.25
Hydrophobic surface: 506.753	Hydrophilic surface: 68.051

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

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:

Ions/Tautomers related molecules

MMs02317673
NCID-ZINC01684193