MMsINC Database Search


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MMsINC code: MMs03846893

Type: Neutral
Formula: C₂₃H₂₅N₃O₂S

SMILES:

S=C(Nc1ccc(OC)cc1)N(Cc1ccc(OCC)cc1)Cc1cccnc1

InChI:

InChI=1/C23H25N3O2S/c1-3-28-22-10-6-18(7-11-22)16-26(17-19-5-4-14-24-15-19)23(29)25-20-8-12-21(27-2)13-9-20/h4-15H,3,16-17H2,1-2H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.082 kcal/mol

Physical Properties
Molecular Weight: 407.538 g/mol	logS: -5.48141	SlogP: 5.4209	Reactive groups: 0

Topological Properties
Globularity: 0.0742825	Sterimol/B1: 3.47584	Sterimol/B2: 3.50065	Sterimol/B3: 4.63816
Sterimol/B4: 10.2348	Sterimol/L: 18.9568

Surface and Volume Properties
Accessible surface: 699.248	Positive charged surface: 472.407	Negative charged surface: 226.841	Volume: 401
Hydrophobic surface: 589.742	Hydrophilic surface: 109.506

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.