MMsINC Database Search


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MMsINC code: MMs01173571

Type: Neutral
Formula: C₁₉H₂₆N₂OS

SMILES:

s1cccc1CN(Cc1ccccc1)C(=O)CNCC(CC)C

InChI:

InChI=1/C19H26N2OS/c1-3-16(2)12-20-13-19(22)21(15-18-10-7-11-23-18)14-17-8-5-4-6-9-17/h4-11,16,20H,3,12-15H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2082 kcal/mol

Physical Properties
Molecular Weight: 330.496 g/mol	logS: -4.0125	SlogP: 4.4454	Reactive groups: 0

Topological Properties
Globularity: 0.0561475	Sterimol/B1: 3.37074	Sterimol/B2: 3.44845	Sterimol/B3: 5.80669
Sterimol/B4: 7.85811	Sterimol/L: 16.3832

Surface and Volume Properties
Accessible surface: 627.777	Positive charged surface: 387.431	Negative charged surface: 240.347	Volume: 344.625
Hydrophobic surface: 536.768	Hydrophilic surface: 91.009

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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: no related molecules available.