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MMsINC code: MMs02038302

Type: Neutral
Formula: C₂₁H₂₉N₃O₂

SMILES:

O(CC(O)CN1CCN(CC1)c1ncccc1)c1cc(cc(C)c1C)C

InChI:

InChI=1/C21H29N3O2/c1-16-12-17(2)18(3)20(13-16)26-15-19(25)14-23-8-10-24(11-9-23)21-6-4-5-7-22-21/h4-7,12-13,19,25H,8-11,14-15H2,1-3H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.044 kcal/mol

Physical Properties
Molecular Weight: 355.482 g/mol	logS: -3.16263	SlogP: 2.56876	Reactive groups: 0

Topological Properties
Globularity: 0.0318167	Sterimol/B1: 2.03167	Sterimol/B2: 2.705	Sterimol/B3: 4.57474
Sterimol/B4: 7.39098	Sterimol/L: 20.7865

Surface and Volume Properties
Accessible surface: 669.341	Positive charged surface: 491.174	Negative charged surface: 178.167	Volume: 369.625
Hydrophobic surface: 608.962	Hydrophilic surface: 60.379

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

MMs02038303
IFLAB-ZINC04305255