MMsINC Database Search


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MMsINC code: MMs00895754

Type: Neutral
Formula: C₂₂H₂₃N₃O₃

SMILES:

O(C)c1ccccc1N1N=C(c2c(cccc2)C1=O)C(=O)NC1CCCCC1

InChI:

InChI=1/C22H23N3O3/c1-28-19-14-8-7-13-18(19)25-22(27)17-12-6-5-11-16(17)20(24-25)21(26)23-15-9-3-2-4-10-15/h5-8,11-15H,2-4,9-10H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.934 kcal/mol

Physical Properties
Molecular Weight: 377.444 g/mol	logS: -5.60341	SlogP: 3.5086	Reactive groups: 0

Topological Properties
Globularity: 0.109711	Sterimol/B1: 2.20529	Sterimol/B2: 3.08088	Sterimol/B3: 6.03536
Sterimol/B4: 10.4918	Sterimol/L: 15.0184

Surface and Volume Properties
Accessible surface: 643.142	Positive charged surface: 438.348	Negative charged surface: 204.795	Volume: 363.125
Hydrophobic surface: 574.243	Hydrophilic surface: 68.899

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: no related molecules available.