MMsINC Database Search


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MMsINC code: MMs01181766

Type: Neutral
Formula: C₂₂H₂₅N₃O₃

SMILES:

O1C(OCC1CN(C(=O)c1ccncc1)Cc1n(c2c(c1)cccc2)C)(C)C

InChI:

InChI=1/C22H25N3O3/c1-22(2)27-15-19(28-22)14-25(21(26)16-8-10-23-11-9-16)13-18-12-17-6-4-5-7-20(17)24(18)3/h4-12,19H,13-15H2,1-3H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.589 kcal/mol

Physical Properties
Molecular Weight: 379.46 g/mol	logS: -3.41611	SlogP: 3.9928	Reactive groups: 0

Topological Properties
Globularity: 0.119991	Sterimol/B1: 4.194	Sterimol/B2: 4.22412	Sterimol/B3: 4.54798
Sterimol/B4: 6.0152	Sterimol/L: 16.6462

Surface and Volume Properties
Accessible surface: 618.639	Positive charged surface: 422.268	Negative charged surface: 190.967	Volume: 375
Hydrophobic surface: 522.853	Hydrophilic surface: 95.786

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.