MMsINC Database Search


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MMsINC code: MMs01641355

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O(C)c1ccccc1\C=C(\C(=O)NCCC)/c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C20H21N3O2/c1-3-12-21-20(24)15(13-14-8-4-7-11-18(14)25-2)19-22-16-9-5-6-10-17(16)23-19/h4-11,13H,3,12H2,1-2H3,(H,21,24)(H,22,23)/b15-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5595 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -4.6452	SlogP: 3.6383	Reactive groups: 0

Topological Properties
Globularity: 0.102451	Sterimol/B1: 2.32857	Sterimol/B2: 3.11203	Sterimol/B3: 5.28348
Sterimol/B4: 10.3709	Sterimol/L: 15.6478

Surface and Volume Properties
Accessible surface: 623.362	Positive charged surface: 415.44	Negative charged surface: 207.922	Volume: 333.25
Hydrophobic surface: 528.598	Hydrophilic surface: 94.764

Pharmacophoric Properties
Hydrogen bond donors: 3	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.