MMsINC Database Search


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MMsINC code: MMs02525770

Type: Neutral
Formula: C₂₁H₂₉N₃O₂

SMILES:

o1c2c(nc1N1CCC(CC1)C(=O)NC1CCCCCCC1)cccc2

InChI:

InChI=1/C21H29N3O2/c25-20(22-17-8-4-2-1-3-5-9-17)16-12-14-24(15-13-16)21-23-18-10-6-7-11-19(18)26-21/h6-7,10-11,16-17H,1-5,8-9,12-15H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.165 kcal/mol

Physical Properties
Molecular Weight: 355.482 g/mol	logS: -5.52705	SlogP: 4.2733	Reactive groups: 0

Topological Properties
Globularity: 0.0315942	Sterimol/B1: 3.50407	Sterimol/B2: 3.53919	Sterimol/B3: 3.68618
Sterimol/B4: 5.04937	Sterimol/L: 20.0401

Surface and Volume Properties
Accessible surface: 642.551	Positive charged surface: 460.938	Negative charged surface: 181.613	Volume: 355.25
Hydrophobic surface: 563.546	Hydrophilic surface: 79.005

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.