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MMsINC code: MMs01354550

Type: Neutral
Formula: C₂₂H₂₅N₃O₂

SMILES:

O(CC(O)CN1CCN(CC1)c1ncccc1)c1c2c(ccc1)cccc2

InChI:

InChI=1/C22H25N3O2/c26-19(17-27-21-9-5-7-18-6-1-2-8-20(18)21)16-24-12-14-25(15-13-24)22-10-3-4-11-23-22/h1-11,19,26H,12-17H2/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.049 kcal/mol

Physical Properties
Molecular Weight: 363.461 g/mol	logS: -3.9322	SlogP: 2.7967	Reactive groups: 0

Topological Properties
Globularity: 0.0204677	Sterimol/B1: 2.958	Sterimol/B2: 3.40225	Sterimol/B3: 3.52369
Sterimol/B4: 6.99348	Sterimol/L: 20.8558

Surface and Volume Properties
Accessible surface: 664.241	Positive charged surface: 455.235	Negative charged surface: 198.625	Volume: 366.375
Hydrophobic surface: 600.305	Hydrophilic surface: 63.936

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01354551
ENAMINE-ZINC03293423