MMsINC Database Search


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MMsINC code: MMs02380968

Type: Neutral
Formula: C₁₆H₂₂N₃S+

SMILES:

S=C1N2CC([NH+](Cc3c2c(N1)ccc3)CC=C(C)C)C

InChI:

InChI=1/C16H21N3S/c1-11(2)7-8-18-10-13-5-4-6-14-15(13)19(9-12(18)3)16(20)17-14/h4-7,12H,8-10H2,1-3H3,(H,17,20)/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6558 kcal/mol

Physical Properties
Molecular Weight: 288.439 g/mol	logS: -4.43428	SlogP: 2.223	Reactive groups: 0

Topological Properties
Globularity: 0.0857659	Sterimol/B1: 2.38688	Sterimol/B2: 3.29446	Sterimol/B3: 3.48131
Sterimol/B4: 8.85858	Sterimol/L: 13.8518

Surface and Volume Properties
Accessible surface: 521.124	Positive charged surface: 331.098	Negative charged surface: 190.026	Volume: 296.125
Hydrophobic surface: 372.428	Hydrophilic surface: 148.696

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

MMs02380969
NCID-ZINC03775016