MMsINC Database Search


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MMsINC code: MMs01997407

Type: Neutral
Formula: C₂₁H₂₆N₂O₃

SMILES:

O(Cc1ccccc1)CC(O)CN1CCN(CC1)C(=O)c1ccccc1

InChI:

InChI=1/C21H26N2O3/c24-20(17-26-16-18-7-3-1-4-8-18)15-22-11-13-23(14-12-22)21(25)19-9-5-2-6-10-19/h1-10,20,24H,11-17H2/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.616 kcal/mol

Physical Properties
Molecular Weight: 354.45 g/mol	logS: -3.17975	SlogP: 2.2885	Reactive groups: 0

Topological Properties
Globularity: 0.038373	Sterimol/B1: 2.62051	Sterimol/B2: 3.52915	Sterimol/B3: 4.47165
Sterimol/B4: 4.48153	Sterimol/L: 21.4196

Surface and Volume Properties
Accessible surface: 662.849	Positive charged surface: 447.218	Negative charged surface: 215.631	Volume: 359.125
Hydrophobic surface: 576.621	Hydrophilic surface: 86.228

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

MMs01997408
IFLAB-ZINC02707535