MMsINC Database Search


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MMsINC code: MMs01316245

Type: Neutral
Formula: C₂₁H₂₆N₂O₃

SMILES:

O(C(=O)c1ccc(N(CC)CC)cc1)CC(=O)Nc1cccc(C)c1C

InChI:

InChI=1/C21H26N2O3/c1-5-23(6-2)18-12-10-17(11-13-18)21(25)26-14-20(24)22-19-9-7-8-15(3)16(19)4/h7-13H,5-6,14H2,1-4H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.691 kcal/mol

Physical Properties
Molecular Weight: 354.45 g/mol	logS: -4.97926	SlogP: 3.94514	Reactive groups: 0

Topological Properties
Globularity: 0.0239255	Sterimol/B1: 2.03352	Sterimol/B2: 2.56633	Sterimol/B3: 4.78435
Sterimol/B4: 7.1365	Sterimol/L: 20.7562

Surface and Volume Properties
Accessible surface: 670.641	Positive charged surface: 432.185	Negative charged surface: 238.456	Volume: 361.25
Hydrophobic surface: 534.534	Hydrophilic surface: 136.107

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.