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MMsINC code: MMs01031056

Type: Neutral
Formula: C₂₄H₃₃N₃O₂S

SMILES:

s1cc(c2CCCCCc12)C(=O)NCCCN1CCN(CC1)c1ccc(OC)cc1

InChI:

InChI=1/C24H33N3O2S/c1-29-20-10-8-19(9-11-20)27-16-14-26(15-17-27)13-5-12-25-24(28)22-18-30-23-7-4-2-3-6-21(22)23/h8-11,18H,2-7,12-17H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.215 kcal/mol

Physical Properties
Molecular Weight: 427.613 g/mol	logS: -4.80942	SlogP: 3.96764	Reactive groups: 0

Topological Properties
Globularity: 0.0210583	Sterimol/B1: 2.43069	Sterimol/B2: 4.07653	Sterimol/B3: 4.72262
Sterimol/B4: 5.38591	Sterimol/L: 25.0491

Surface and Volume Properties
Accessible surface: 749.1	Positive charged surface: 553.81	Negative charged surface: 195.29	Volume: 424.5
Hydrophobic surface: 690.518	Hydrophilic surface: 58.582

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

MMs01031057
CHEMDIV-ZINC06803894