MMsINC Database Search


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MMsINC code: MMs00379634

Type: Neutral
Formula: C₂₁H₂₃N₃OS

SMILES:

S(CC(=O)Nc1ccc(N(C)C)cc1)c1nc2c(cc1CC)cccc2

InChI:

InChI=1/C21H23N3OS/c1-4-15-13-16-7-5-6-8-19(16)23-21(15)26-14-20(25)22-17-9-11-18(12-10-17)24(2)3/h5-13H,4,14H2,1-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.389 kcal/mol

Physical Properties
Molecular Weight: 365.501 g/mol	logS: -5.90561	SlogP: 4.59397	Reactive groups: 0

Topological Properties
Globularity: 0.0196117	Sterimol/B1: 2.09848	Sterimol/B2: 2.55888	Sterimol/B3: 4.32543
Sterimol/B4: 9.15878	Sterimol/L: 20.2616

Surface and Volume Properties
Accessible surface: 664.335	Positive charged surface: 448.767	Negative charged surface: 210.203	Volume: 363.75
Hydrophobic surface: 561.621	Hydrophilic surface: 102.714

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.