MMsINC Database Search


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MMsINC code: MMs03242991

Type: Neutral
Formula: C₁₈H₂₁N₃O₂

SMILES:

O(C(n1nnc2c1cccc2)CC(OC)c1ccccc1)CC

InChI:

InChI=1/C18H21N3O2/c1-3-23-18(13-17(22-2)14-9-5-4-6-10-14)21-16-12-8-7-11-15(16)19-20-21/h4-12,17-18H,3,13H2,1-2H3/t17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.922 kcal/mol

Physical Properties
Molecular Weight: 311.385 g/mol	logS: -3.51356	SlogP: 3.9352	Reactive groups: 0

Topological Properties
Globularity: 0.178971	Sterimol/B1: 2.24769	Sterimol/B2: 3.72239	Sterimol/B3: 5.57276
Sterimol/B4: 9.06331	Sterimol/L: 15.1561

Surface and Volume Properties
Accessible surface: 585.362	Positive charged surface: 363	Negative charged surface: 222.361	Volume: 316.375
Hydrophobic surface: 502.275	Hydrophilic surface: 83.087

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.