MMsINC Database Search


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MMsINC code: MMs02797890

Type: Neutral
Formula: C₂₂H₂₁N₃O₃

SMILES:

O1CCN(CC1)C(=O)c1cccnc1Nc1ccc(Oc2ccccc2)cc1

InChI:

InChI=1/C22H21N3O3/c26-22(25-13-15-27-16-14-25)20-7-4-12-23-21(20)24-17-8-10-19(11-9-17)28-18-5-2-1-3-6-18/h1-12H,13-16H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.633 kcal/mol

Physical Properties
Molecular Weight: 375.428 g/mol	logS: -4.17265	SlogP: 4.0899	Reactive groups: 0

Topological Properties
Globularity: 0.0588349	Sterimol/B1: 2.85855	Sterimol/B2: 4.57261	Sterimol/B3: 4.89713
Sterimol/B4: 5.83788	Sterimol/L: 18.7927

Surface and Volume Properties
Accessible surface: 641.851	Positive charged surface: 435.727	Negative charged surface: 206.125	Volume: 358.25
Hydrophobic surface: 585.238	Hydrophilic surface: 56.613

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.