MMsINC Database Search


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MMsINC code: MMs00734240

Type: Neutral
Formula: C₂₂H₂₉N₃O₃

SMILES:

O=C(C(=O)N(CC)CC)c1c2c(n(c1)CC(=O)NC1CCCCC1)cccc2

InChI:

InChI=1/C22H29N3O3/c1-3-24(4-2)22(28)21(27)18-14-25(19-13-9-8-12-17(18)19)15-20(26)23-16-10-6-5-7-11-16/h8-9,12-14,16H,3-7,10-11,15H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2051 kcal/mol

Physical Properties
Molecular Weight: 383.492 g/mol	logS: -4.23841	SlogP: 3.4077	Reactive groups: 0

Topological Properties
Globularity: 0.0738531	Sterimol/B1: 2.4526	Sterimol/B2: 2.54182	Sterimol/B3: 5.66495
Sterimol/B4: 10.1656	Sterimol/L: 17.7638

Surface and Volume Properties
Accessible surface: 686.179	Positive charged surface: 481.771	Negative charged surface: 198.549	Volume: 384.5
Hydrophobic surface: 565.528	Hydrophilic surface: 120.651

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.