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MMsINC code: MMs00713096

Type: Neutral
Formula: C₂₁H₂₉N₃O₂

SMILES:

O(CC(O)CN1CCN(CC1)c1ncccc1)c1ccc(cc1)CCC

InChI:

InChI=1/C21H29N3O2/c1-2-5-18-7-9-20(10-8-18)26-17-19(25)16-23-12-14-24(15-13-23)21-6-3-4-11-22-21/h3-4,6-11,19,25H,2,5,12-17H2,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.179 kcal/mol

Physical Properties
Molecular Weight: 355.482 g/mol	logS: -3.55868	SlogP: 2.59597	Reactive groups: 0

Topological Properties
Globularity: 0.0211638	Sterimol/B1: 3.21505	Sterimol/B2: 3.52421	Sterimol/B3: 3.81305
Sterimol/B4: 4.38887	Sterimol/L: 23.4672

Surface and Volume Properties
Accessible surface: 686.494	Positive charged surface: 508.486	Negative charged surface: 178.008	Volume: 370.75
Hydrophobic surface: 594.015	Hydrophilic surface: 92.479

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

MMs00713097
CHEMBRIDGE-ZINC02674795