MMsINC Database Search


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MMsINC code: MMs00520897

Type: Neutral
Formula: C₂₁H₂₃N₃O₃

SMILES:

o1c2c(nc1N1CCN(CC1)C(=O)COc1cc(cc(c1)C)C)cccc2

InChI:

InChI=1/C21H23N3O3/c1-15-11-16(2)13-17(12-15)26-14-20(25)23-7-9-24(10-8-23)21-22-18-5-3-4-6-19(18)27-21/h3-6,11-13H,7-10,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.05 kcal/mol

Physical Properties
Molecular Weight: 365.433 g/mol	logS: -5.55202	SlogP: 3.17224	Reactive groups: 0

Topological Properties
Globularity: 0.0402665	Sterimol/B1: 2.07778	Sterimol/B2: 3.53246	Sterimol/B3: 4.3401
Sterimol/B4: 8.00844	Sterimol/L: 20.6651

Surface and Volume Properties
Accessible surface: 664.815	Positive charged surface: 442.311	Negative charged surface: 222.504	Volume: 355.375
Hydrophobic surface: 571.761	Hydrophilic surface: 93.054

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.