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MMsINC code: MMs01157059

Type: Neutral
Formula: C₂₁H₃₅N₃O₄

SMILES:

o1c(C)c(cc1C)C(=O)N(CCC(=O)NCCN1CCCCC1)CCCOC

InChI:

InChI=1/C21H35N3O4/c1-17-16-19(18(2)28-17)21(26)24(12-7-15-27-3)13-8-20(25)22-9-14-23-10-5-4-6-11-23/h16H,4-15H2,1-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1222 kcal/mol

Physical Properties
Molecular Weight: 393.528 g/mol	logS: -2.70139	SlogP: 2.36734	Reactive groups: 0

Topological Properties
Globularity: 0.0771677	Sterimol/B1: 2.16116	Sterimol/B2: 2.28202	Sterimol/B3: 6.68921
Sterimol/B4: 11.3818	Sterimol/L: 20.0369

Surface and Volume Properties
Accessible surface: 753.837	Positive charged surface: 582.916	Negative charged surface: 170.921	Volume: 405.125
Hydrophobic surface: 663.538	Hydrophilic surface: 90.299

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

MMs01157060
COMGENEX-ZINC04752279