MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01929924

Type: Neutral
Formula: C₂₁H₂₇N₃O₃

SMILES:

O=C1N(CCC)C(=O)N(CCC)C(=O)C12C1N(CCC1)c1c(C2)cccc1

InChI:

InChI=1/C21H27N3O3/c1-3-11-23-18(25)21(19(26)24(12-4-2)20(23)27)14-15-8-5-6-9-16(15)22-13-7-10-17(21)22/h5-6,8-9,17H,3-4,7,10-14H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.339 kcal/mol

Physical Properties
Molecular Weight: 369.465 g/mol	logS: -3.46281	SlogP: 2.80867	Reactive groups: 0

Topological Properties
Globularity: 0.257365	Sterimol/B1: 2.10939	Sterimol/B2: 4.26388	Sterimol/B3: 5.63272
Sterimol/B4: 9.89934	Sterimol/L: 15.4532

Surface and Volume Properties
Accessible surface: 602.89	Positive charged surface: 419.419	Negative charged surface: 183.471	Volume: 359.25
Hydrophobic surface: 501.727	Hydrophilic surface: 101.163

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.