MMsINC Database Search


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MMsINC code: MMs01789547

Type: Neutral
Formula: C₂₁H₁₉N₃O₂

SMILES:

OCCCNC(=O)c1nc(c2[nH]c3c(c2c1)cccc3)-c1ccccc1

InChI:

InChI=1/C21H19N3O2/c25-12-6-11-22-21(26)18-13-16-15-9-4-5-10-17(15)23-20(16)19(24-18)14-7-2-1-3-8-14/h1-5,7-10,13,23,25H,6,11-12H2,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3766 kcal/mol

Physical Properties
Molecular Weight: 345.402 g/mol	logS: -4.95678	SlogP: 3.4953	Reactive groups: 0

Topological Properties
Globularity: 0.0164196	Sterimol/B1: 2.56247	Sterimol/B2: 2.77047	Sterimol/B3: 2.77646
Sterimol/B4: 10.872	Sterimol/L: 18.489

Surface and Volume Properties
Accessible surface: 626.799	Positive charged surface: 367.456	Negative charged surface: 243.229	Volume: 336.125
Hydrophobic surface: 503.191	Hydrophilic surface: 123.608

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.