MMsINC Database Search


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MMsINC code: MMs01779035

Type: Neutral
Formula: C₂₁H₂₃N₃O₃

SMILES:

O(C)c1cc2C=C(CN(C(=O)c3ccncc3)CCCC)C(=O)Nc2cc1

InChI:

InChI=1/C21H23N3O3/c1-3-4-11-24(21(26)15-7-9-22-10-8-15)14-17-12-16-13-18(27-2)5-6-19(16)23-20(17)25/h5-10,12-13H,3-4,11,14H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.298 kcal/mol

Physical Properties
Molecular Weight: 365.433 g/mol	logS: -3.8957	SlogP: 3.3682	Reactive groups: 0

Topological Properties
Globularity: 0.059803	Sterimol/B1: 2.33939	Sterimol/B2: 3.34415	Sterimol/B3: 4.04031
Sterimol/B4: 9.17819	Sterimol/L: 17.7652

Surface and Volume Properties
Accessible surface: 626.11	Positive charged surface: 447.797	Negative charged surface: 178.314	Volume: 354.75
Hydrophobic surface: 490.867	Hydrophilic surface: 135.243

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.