MMsINC Database Search


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MMsINC code: MMs02281731

Type: Neutral
Formula: C₂₁H₂₈N₂O₂

SMILES:

O(C(NC(=O)C)(c1ccccc1)c1ccccc1)CCN(CC)CC

InChI:

InChI=1/C21H28N2O2/c1-4-23(5-2)16-17-25-21(22-18(3)24,19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15H,4-5,16-17H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2559 kcal/mol

Physical Properties
Molecular Weight: 340.467 g/mol	logS: -4.05718	SlogP: 3.6937	Reactive groups: 0

Topological Properties
Globularity: 0.409649	Sterimol/B1: 4.04351	Sterimol/B2: 4.33886	Sterimol/B3: 6.56076
Sterimol/B4: 6.6917	Sterimol/L: 12.6075

Surface and Volume Properties
Accessible surface: 596.103	Positive charged surface: 389.476	Negative charged surface: 206.627	Volume: 359
Hydrophobic surface: 544.537	Hydrophilic surface: 51.566

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs02281732
NCID-ZINC01639504