MMsINC Database Search


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MMsINC code: MMs00690631

Type: Neutral
Formula: C₂₂H₂₈N₂O₃

SMILES:

O(C(=O)C(Cc1ccccc1)C(=O)Nc1ccc(N(CC)CC)cc1)CC

InChI:

InChI=1/C22H28N2O3/c1-4-24(5-2)19-14-12-18(13-15-19)23-21(25)20(22(26)27-6-3)16-17-10-8-7-9-11-17/h7-15,20H,4-6,16H2,1-3H3,(H,23,25)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2644 kcal/mol

Physical Properties
Molecular Weight: 368.477 g/mol	logS: -4.49003	SlogP: 3.89327	Reactive groups: 0

Topological Properties
Globularity: 0.0574877	Sterimol/B1: 3.2516	Sterimol/B2: 3.2773	Sterimol/B3: 4.3936
Sterimol/B4: 6.09538	Sterimol/L: 18.7287

Surface and Volume Properties
Accessible surface: 667.053	Positive charged surface: 445.46	Negative charged surface: 221.593	Volume: 378.625
Hydrophobic surface: 526.121	Hydrophilic surface: 140.932

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.