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MMsINC code: MMs00841396

Type: Neutral
Formula: C₁₈H₂₆N₂O₃

SMILES:

OC(=O)C1CCCCC1C(=O)Nc1ccc(N(CC)CC)cc1

InChI:

InChI=1/C18H26N2O3/c1-3-20(4-2)14-11-9-13(10-12-14)19-17(21)15-7-5-6-8-16(15)18(22)23/h9-12,15-16H,3-8H2,1-2H3,(H,19,21)(H,22,23)/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.003 kcal/mol

Physical Properties
Molecular Weight: 318.417 g/mol	logS: -3.26042	SlogP: 3.3623	Reactive groups: 0

Topological Properties
Globularity: 0.0928531	Sterimol/B1: 2.00721	Sterimol/B2: 3.64241	Sterimol/B3: 5.14164
Sterimol/B4: 6.34726	Sterimol/L: 16.4973

Surface and Volume Properties
Accessible surface: 594.352	Positive charged surface: 416.879	Negative charged surface: 177.474	Volume: 320.5
Hydrophobic surface: 431.478	Hydrophilic surface: 162.874

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs00841397
CHEMDIV-ZINC00214468