MMsINC Database Search


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MMsINC code: MMs02768658

Type: Neutral
Formula: C₁₈H₁₉N₃OS

SMILES:

s1c2c(nc1\N=C\c1cc(N(CC)CC)ccc1O)cccc2

InChI:

InChI=1/C18H19N3OS/c1-3-21(4-2)14-9-10-16(22)13(11-14)12-19-18-20-15-7-5-6-8-17(15)23-18/h5-12,22H,3-4H2,1-2H3/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5765 kcal/mol

Physical Properties
Molecular Weight: 325.436 g/mol	logS: -4.81635	SlogP: 4.5987	Reactive groups: 0

Topological Properties
Globularity: 0.0231403	Sterimol/B1: 2.16286	Sterimol/B2: 4.38711	Sterimol/B3: 4.55442
Sterimol/B4: 5.74197	Sterimol/L: 18.6094

Surface and Volume Properties
Accessible surface: 597.205	Positive charged surface: 370.695	Negative charged surface: 226.51	Volume: 315.875
Hydrophobic surface: 443.259	Hydrophilic surface: 153.946

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.