MMsINC Database Search


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MMsINC code: MMs02682624

Type: Neutral
Formula: C₁₉H₂₁N₃S

SMILES:

S=C(Nc1ccc(cc1)C)N(Cc1c2c(n(c1)C)cccc2)C

InChI:

InChI=1/C19H21N3S/c1-14-8-10-16(11-9-14)20-19(23)22(3)13-15-12-21(2)18-7-5-4-6-17(15)18/h4-12H,13H2,1-3H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.694 kcal/mol

Physical Properties
Molecular Weight: 323.464 g/mol	logS: -5.20151	SlogP: 4.94112	Reactive groups: 0

Topological Properties
Globularity: 0.0617496	Sterimol/B1: 3.0922	Sterimol/B2: 4.13576	Sterimol/B3: 4.64234
Sterimol/B4: 6.25383	Sterimol/L: 16.9642

Surface and Volume Properties
Accessible surface: 587.321	Positive charged surface: 376.752	Negative charged surface: 205.876	Volume: 326.5
Hydrophobic surface: 518.166	Hydrophilic surface: 69.155

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

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Ions/Tautomers related molecules: no related molecules available.