MMsINC Database Search


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MMsINC code: MMs01133115

Type: Neutral
Formula: C₂₀H₂₇N₃O₃

SMILES:

o1c(C)c(cc1C)C(=O)N(CCCC)CCC(=O)NCc1cccnc1

InChI:

InChI=1/C20H27N3O3/c1-4-5-10-23(20(25)18-12-15(2)26-16(18)3)11-8-19(24)22-14-17-7-6-9-21-13-17/h6-7,9,12-13H,4-5,8,10-11,14H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6186 kcal/mol

Physical Properties
Molecular Weight: 357.454 g/mol	logS: -3.2589	SlogP: 3.50664	Reactive groups: 0

Topological Properties
Globularity: 0.124353	Sterimol/B1: 2.32678	Sterimol/B2: 3.72576	Sterimol/B3: 5.3259
Sterimol/B4: 10.0468	Sterimol/L: 17.774

Surface and Volume Properties
Accessible surface: 691.375	Positive charged surface: 478.447	Negative charged surface: 212.928	Volume: 363.75
Hydrophobic surface: 571.868	Hydrophilic surface: 119.507

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.