MMsINC Database Search


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MMsINC code: MMs01743468

Type: Neutral
Formula: C₂₁H₂₁N₃O₂

SMILES:

O1CCN(CC1)c1nc(cc(Oc2ccc(cc2)-c2ccccc2)n1)C

InChI:

InChI=1/C21H21N3O2/c1-16-15-20(23-21(22-16)24-11-13-25-14-12-24)26-19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-10,15H,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.216 kcal/mol

Physical Properties
Molecular Weight: 347.418 g/mol	logS: -5.94211	SlogP: 4.08092	Reactive groups: 0

Topological Properties
Globularity: 0.0710596	Sterimol/B1: 2.80618	Sterimol/B2: 3.3127	Sterimol/B3: 3.86245
Sterimol/B4: 8.09534	Sterimol/L: 16.973

Surface and Volume Properties
Accessible surface: 616.019	Positive charged surface: 407.414	Negative charged surface: 200.173	Volume: 343.375
Hydrophobic surface: 575.006	Hydrophilic surface: 41.013

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.