MMsINC Database Search


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MMsINC code: MMs01729633

Type: Neutral
Formula: C₁₉H₂₁N₃S

SMILES:

S=C(Nc1cc(ccc1C)C)NCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H21N3S/c1-13-7-8-14(2)18(11-13)22-19(23)20-10-9-15-12-21-17-6-4-3-5-16(15)17/h3-8,11-12,21H,9-10H2,1-2H3,(H2,20,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1457 kcal/mol

Physical Properties
Molecular Weight: 323.464 g/mol	logS: -5.39849	SlogP: 4.31381	Reactive groups: 0

Topological Properties
Globularity: 0.0713464	Sterimol/B1: 2.1433	Sterimol/B2: 3.0799	Sterimol/B3: 4.99578
Sterimol/B4: 7.653	Sterimol/L: 17.2995

Surface and Volume Properties
Accessible surface: 605.867	Positive charged surface: 361.168	Negative charged surface: 240.647	Volume: 327.375
Hydrophobic surface: 480.432	Hydrophilic surface: 125.435

Pharmacophoric Properties
Hydrogen bond donors: 3	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.