MMsINC Database Search


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MMsINC code: MMs01429561

Type: Neutral
Formula: C₂₁H₂₆N₂O₃

SMILES:

O(C(=O)c1c2CCCCc2nc2c1cc(cc2)C)CC(=O)N(CC)CC

InChI:

InChI=1/C21H26N2O3/c1-4-23(5-2)19(24)13-26-21(25)20-15-8-6-7-9-17(15)22-18-11-10-14(3)12-16(18)20/h10-12H,4-9,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5427 kcal/mol

Physical Properties
Molecular Weight: 354.45 g/mol	logS: -4.63888	SlogP: 3.44716	Reactive groups: 0

Topological Properties
Globularity: 0.0874376	Sterimol/B1: 2.29751	Sterimol/B2: 4.3283	Sterimol/B3: 5.56016
Sterimol/B4: 8.92219	Sterimol/L: 14.7572

Surface and Volume Properties
Accessible surface: 646.917	Positive charged surface: 433.074	Negative charged surface: 208.347	Volume: 355.75
Hydrophobic surface: 527.564	Hydrophilic surface: 119.353

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.