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MMsINC code: MMs01147099

Type: Neutral
Formula: C₂₁H₂₅N₃O₂S

SMILES:

s1c2n(C(C)c3ccccc3)c(cc2cc1)C(=O)NCCN1CCOCC1

InChI:

InChI=1/C21H25N3O2S/c1-16(17-5-3-2-4-6-17)24-19(15-18-7-14-27-21(18)24)20(25)22-8-9-23-10-12-26-13-11-23/h2-7,14-16H,8-13H2,1H3,(H,22,25)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.984 kcal/mol

Physical Properties
Molecular Weight: 383.516 g/mol	logS: -4.57057	SlogP: 3.4696	Reactive groups: 0

Topological Properties
Globularity: 0.060875	Sterimol/B1: 2.2295	Sterimol/B2: 4.86602	Sterimol/B3: 5.46092
Sterimol/B4: 6.31714	Sterimol/L: 17.1454

Surface and Volume Properties
Accessible surface: 635.883	Positive charged surface: 422.482	Negative charged surface: 207.363	Volume: 368.375
Hydrophobic surface: 565.435	Hydrophilic surface: 70.448

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01147100
COMGENEX-ZINC04570106