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MMsINC code: MMs01262457

Type: Neutral
Formula: C₂₁H₃₀N₂O₂

SMILES:

O(CC(O)CNC(C)c1ccncc1)c1ccc(cc1C)C(C)(C)C

InChI:

InChI=1/C21H30N2O2/c1-15-12-18(21(3,4)5)6-7-20(15)25-14-19(24)13-23-16(2)17-8-10-22-11-9-17/h6-12,16,19,23-24H,13-14H2,1-5H3/t16-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.085 kcal/mol

Physical Properties
Molecular Weight: 342.483 g/mol	logS: -4.01668	SlogP: 3.87352	Reactive groups: 0

Topological Properties
Globularity: 0.0392349	Sterimol/B1: 1.99166	Sterimol/B2: 3.63263	Sterimol/B3: 3.97581
Sterimol/B4: 7.14445	Sterimol/L: 19.9649

Surface and Volume Properties
Accessible surface: 669.513	Positive charged surface: 478.876	Negative charged surface: 190.637	Volume: 366.5
Hydrophobic surface: 532.133	Hydrophilic surface: 137.38

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01262458
ENAMINE-ZINC02631319