MMsINC Database Search


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MMsINC code: MMs01417339

Type: Neutral
Formula: C₂₁H₂₆N₂O₃

SMILES:

O(C(=O)c1ccc(N(CC)CC)cc1)CC(=O)NC(C)c1ccccc1

InChI:

InChI=1/C21H26N2O3/c1-4-23(5-2)19-13-11-18(12-14-19)21(25)26-15-20(24)22-16(3)17-9-7-6-8-10-17/h6-14,16H,4-5,15H2,1-3H3,(H,22,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5496 kcal/mol

Physical Properties
Molecular Weight: 354.45 g/mol	logS: -4.61612	SlogP: 3.6625	Reactive groups: 0

Topological Properties
Globularity: 0.0310978	Sterimol/B1: 2.2427	Sterimol/B2: 2.52265	Sterimol/B3: 5.12526
Sterimol/B4: 6.95274	Sterimol/L: 21.0182

Surface and Volume Properties
Accessible surface: 667.266	Positive charged surface: 427.103	Negative charged surface: 240.164	Volume: 364.375
Hydrophobic surface: 514.259	Hydrophilic surface: 153.007

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.