MMsINC Database Search


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MMsINC code: MMs00245810

Type: Neutral
Formula: C₂₀H₂₁N₃O₃

SMILES:

O(C)c1ccc(cc1)CCN(CC=1NC(=O)c2c(N=1)cccc2)C(=O)C

InChI:

InChI=1/C20H21N3O3/c1-14(24)23(12-11-15-7-9-16(26-2)10-8-15)13-19-21-18-6-4-3-5-17(18)20(25)22-19/h3-10H,11-13H2,1-2H3,(H,21,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9728 kcal/mol

Physical Properties
Molecular Weight: 351.406 g/mol	logS: -4.14514	SlogP: 2.55977	Reactive groups: 0

Topological Properties
Globularity: 0.121012	Sterimol/B1: 2.15953	Sterimol/B2: 3.69715	Sterimol/B3: 5.24342
Sterimol/B4: 8.67282	Sterimol/L: 16.7714

Surface and Volume Properties
Accessible surface: 621.543	Positive charged surface: 395.476	Negative charged surface: 226.067	Volume: 339.5
Hydrophobic surface: 505.249	Hydrophilic surface: 116.294

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.