MMsINC Database Search


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MMsINC code: MMs00882379

Type: Neutral
Formula: C₂₁H₂₃N₃O₃

SMILES:

O(C)c1c(OC)cc(cc1OC)-c1nc(N2CCCC2)c2c(n1)cccc2

InChI:

InChI=1/C21H23N3O3/c1-25-17-12-14(13-18(26-2)19(17)27-3)20-22-16-9-5-4-8-15(16)21(23-20)24-10-6-7-11-24/h4-5,8-9,12-13H,6-7,10-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.684 kcal/mol

Physical Properties
Molecular Weight: 365.433 g/mol	logS: -5.76227	SlogP: 3.9228	Reactive groups: 0

Topological Properties
Globularity: 0.0497352	Sterimol/B1: 2.97096	Sterimol/B2: 3.48267	Sterimol/B3: 3.84619
Sterimol/B4: 9.37943	Sterimol/L: 15.3278

Surface and Volume Properties
Accessible surface: 640.072	Positive charged surface: 495.672	Negative charged surface: 133.065	Volume: 355.625
Hydrophobic surface: 582.077	Hydrophilic surface: 57.995

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.