MMsINC Database Search


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MMsINC code: MMs01240724

Type: Neutral
Formula: C₂₂H₂₁N₃OS

SMILES:

s1ccnc1NC(c1ccc2c(nccc2)c1O)c1ccc(cc1)C(C)C

InChI:

InChI=1/C22H21N3OS/c1-14(2)15-5-7-17(8-6-15)19(25-22-24-12-13-27-22)18-10-9-16-4-3-11-23-20(16)21(18)26/h3-14,19,26H,1-2H3,(H,24,25)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6375 kcal/mol

Physical Properties
Molecular Weight: 375.496 g/mol	logS: -5.91946	SlogP: 5.8173	Reactive groups: 0

Topological Properties
Globularity: 0.140617	Sterimol/B1: 3.80605	Sterimol/B2: 4.46888	Sterimol/B3: 6.81271
Sterimol/B4: 6.85934	Sterimol/L: 14.7582

Surface and Volume Properties
Accessible surface: 643.16	Positive charged surface: 396.363	Negative charged surface: 241.214	Volume: 365.75
Hydrophobic surface: 518.636	Hydrophilic surface: 124.524

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.