MMsINC Database Search


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MMsINC code: MMs00710137

Type: Neutral
Formula: C₂₂H₂₅N₃O

SMILES:

o1nc(nc1-c1ccc(cc1)C1CCC(CC1)CCC)-c1ccncc1

InChI:

InChI=1/C22H25N3O/c1-2-3-16-4-6-17(7-5-16)18-8-10-20(11-9-18)22-24-21(25-26-22)19-12-14-23-15-13-19/h8-17H,2-7H2,1H3/t16-,17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9697 kcal/mol

Physical Properties
Molecular Weight: 347.462 g/mol	logS: -9.27307	SlogP: 5.8725	Reactive groups: 0

Topological Properties
Globularity: 0.0322975	Sterimol/B1: 2.11801	Sterimol/B2: 3.26309	Sterimol/B3: 4.14752
Sterimol/B4: 8.50322	Sterimol/L: 19.282

Surface and Volume Properties
Accessible surface: 636.767	Positive charged surface: 436.781	Negative charged surface: 199.986	Volume: 355.875
Hydrophobic surface: 546.235	Hydrophilic surface: 90.532

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.