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MMsINC code: MMs01218014

Type: Neutral
Formula: C₂₁H₂₉N₅OS

SMILES:

S(Cc1ccc(cc1)C(=O)NCCN(C)C)c1nc(cc(n1)N1CCCC1)C

InChI:

InChI=1/C21H29N5OS/c1-16-14-19(26-11-4-5-12-26)24-21(23-16)28-15-17-6-8-18(9-7-17)20(27)22-10-13-25(2)3/h6-9,14H,4-5,10-13,15H2,1-3H3,(H,22,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.45 kcal/mol

Physical Properties
Molecular Weight: 399.563 g/mol	logS: -4.82724	SlogP: 3.23532	Reactive groups: 0

Topological Properties
Globularity: 0.0370359	Sterimol/B1: 2.1867	Sterimol/B2: 2.74959	Sterimol/B3: 5.51657
Sterimol/B4: 9.06086	Sterimol/L: 22.5765

Surface and Volume Properties
Accessible surface: 746.651	Positive charged surface: 555.292	Negative charged surface: 191.359	Volume: 397.5
Hydrophobic surface: 620.608	Hydrophilic surface: 126.043

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01218015
COMGENEX-ZINC06869738