MMsINC Database Search


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MMsINC code: MMs00591788

Type: Neutral
Formula: C₂₁H₂₈N₂O₂

SMILES:

O(CC(=O)Nc1ccc(N(CC)CC)cc1)c1ccc(cc1)CCC

InChI:

InChI=1/C21H28N2O2/c1-4-7-17-8-14-20(15-9-17)25-16-21(24)22-18-10-12-19(13-11-18)23(5-2)6-3/h8-15H,4-7,16H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1102 kcal/mol

Physical Properties
Molecular Weight: 340.467 g/mol	logS: -5.51788	SlogP: 4.50277	Reactive groups: 0

Topological Properties
Globularity: 0.0251218	Sterimol/B1: 3.18183	Sterimol/B2: 3.43853	Sterimol/B3: 3.78336
Sterimol/B4: 5.20417	Sterimol/L: 21.5796

Surface and Volume Properties
Accessible surface: 678.347	Positive charged surface: 462.286	Negative charged surface: 216.061	Volume: 359.75
Hydrophobic surface: 540.175	Hydrophilic surface: 138.172

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.