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MMsINC code: MMs02345777

Type: Neutral
Formula: C₁₈H₂₄N₂O₃

SMILES:

O(C(=O)c1cc(nc2c1cccc2)C(O)C)CCN(CC)CC

InChI:

InChI=1/C18H24N2O3/c1-4-20(5-2)10-11-23-18(22)15-12-17(13(3)21)19-16-9-7-6-8-14(15)16/h6-9,12-13,21H,4-5,10-11H2,1-3H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5944 kcal/mol

Physical Properties
Molecular Weight: 316.401 g/mol	logS: -3.15861	SlogP: 2.8822	Reactive groups: 0

Topological Properties
Globularity: 0.0601673	Sterimol/B1: 3.06048	Sterimol/B2: 3.92296	Sterimol/B3: 4.61266
Sterimol/B4: 7.33568	Sterimol/L: 15.1041

Surface and Volume Properties
Accessible surface: 602	Positive charged surface: 418.188	Negative charged surface: 177.787	Volume: 318.625
Hydrophobic surface: 456.599	Hydrophilic surface: 145.401

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

MMs02345778
NCID-ZINC01720876