MMsINC Database Search


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MMsINC code: MMs00911062

Type: Neutral
Formula: C₂₁H₂₃N₃O₃

SMILES:

o1c2c(nc1N1CCC(CC1)C(=O)NCc1cc(OC)ccc1)cccc2

InChI:

InChI=1/C21H23N3O3/c1-26-17-6-4-5-15(13-17)14-22-20(25)16-9-11-24(12-10-16)21-23-18-7-2-3-8-19(18)27-21/h2-8,13,16H,9-12,14H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5518 kcal/mol

Physical Properties
Molecular Weight: 365.433 g/mol	logS: -4.84375	SlogP: 3.6356	Reactive groups: 0

Topological Properties
Globularity: 0.0326503	Sterimol/B1: 2.33091	Sterimol/B2: 2.86857	Sterimol/B3: 4.43636
Sterimol/B4: 7.77696	Sterimol/L: 20.7251

Surface and Volume Properties
Accessible surface: 664.279	Positive charged surface: 464.514	Negative charged surface: 199.764	Volume: 354.625
Hydrophobic surface: 563.077	Hydrophilic surface: 101.202

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.