MMsINC Database Search


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MMsINC code: MMs01778277

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

O=C1Nc2c(C=C1CN(C(=O)c1cccnc1)CCCC)cc(cc2)C

InChI:

InChI=1/C21H23N3O2/c1-3-4-10-24(21(26)16-6-5-9-22-13-16)14-18-12-17-11-15(2)7-8-19(17)23-20(18)25/h5-9,11-13H,3-4,10,14H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5736 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -4.31924	SlogP: 3.66802	Reactive groups: 0

Topological Properties
Globularity: 0.0686885	Sterimol/B1: 2.33076	Sterimol/B2: 3.75472	Sterimol/B3: 3.79431
Sterimol/B4: 8.57298	Sterimol/L: 16.506

Surface and Volume Properties
Accessible surface: 614.382	Positive charged surface: 415.677	Negative charged surface: 198.706	Volume: 350
Hydrophobic surface: 489.593	Hydrophilic surface: 124.789

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.