MMsINC Database Search


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MMsINC code: MMs01789098

Type: Neutral
Formula: C₂₃H₂₃N₃O₂

SMILES:

OCCNC(=O)c1nc(c2[nH]c3c(c2c1)cccc3)-c1ccc(cc1)C(C)C

InChI:

InChI=1/C23H23N3O2/c1-14(2)15-7-9-16(10-8-15)21-22-18(17-5-3-4-6-19(17)25-22)13-20(26-21)23(28)24-11-12-27/h3-10,13-14,25,27H,11-12H2,1-2H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8348 kcal/mol

Physical Properties
Molecular Weight: 373.456 g/mol	logS: -6.25937	SlogP: 4.2286	Reactive groups: 0

Topological Properties
Globularity: 0.0408093	Sterimol/B1: 2.05806	Sterimol/B2: 4.58954	Sterimol/B3: 6.79283
Sterimol/B4: 9.55664	Sterimol/L: 14.9517

Surface and Volume Properties
Accessible surface: 676.784	Positive charged surface: 419.337	Negative charged surface: 241.998	Volume: 369.125
Hydrophobic surface: 514.425	Hydrophilic surface: 162.359

Pharmacophoric Properties
Hydrogen bond donors: 3	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.