MMsINC Database Search


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MMsINC code: MMs01941453

Type: Neutral
Formula: C₂₁H₁₉N₃O₂

SMILES:

O=C1C2=C(N=C(N(CCC)C2=O)c2ccccc2)N(c2c1cccc2)C

InChI:

InChI=1/C21H19N3O2/c1-3-13-24-19(14-9-5-4-6-10-14)22-20-17(21(24)26)18(25)15-11-7-8-12-16(15)23(20)2/h4-12H,3,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6956 kcal/mol

Physical Properties
Molecular Weight: 345.402 g/mol	logS: -5.39734	SlogP: 3.2297	Reactive groups: 1

Topological Properties
Globularity: 0.0562211	Sterimol/B1: 2.36632	Sterimol/B2: 2.45664	Sterimol/B3: 4.49986
Sterimol/B4: 7.72773	Sterimol/L: 15.5941

Surface and Volume Properties
Accessible surface: 574.366	Positive charged surface: 364.753	Negative charged surface: 209.614	Volume: 331.125
Hydrophobic surface: 473.238	Hydrophilic surface: 101.128

Pharmacophoric Properties
Hydrogen bond donors: 0	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.