MMsINC Database Search


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MMsINC code: MMs02523440

Type: Neutral
Formula: C₁₇H₂₁N₃O₂S

SMILES:

s1ccnc1N1CCC(CC1)C(=O)NCc1ccc(OC)cc1

InChI:

InChI=1/C17H21N3O2S/c1-22-15-4-2-13(3-5-15)12-19-16(21)14-6-9-20(10-7-14)17-18-8-11-23-17/h2-5,8,11,14H,6-7,9-10,12H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5541 kcal/mol

Physical Properties
Molecular Weight: 331.44 g/mol	logS: -3.08337	SlogP: 2.9509	Reactive groups: 0

Topological Properties
Globularity: 0.0394253	Sterimol/B1: 2.59732	Sterimol/B2: 3.51729	Sterimol/B3: 3.73604
Sterimol/B4: 6.74487	Sterimol/L: 19.4074

Surface and Volume Properties
Accessible surface: 606.855	Positive charged surface: 426.373	Negative charged surface: 180.482	Volume: 317
Hydrophobic surface: 522.383	Hydrophilic surface: 84.472

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.