MMsINC Database Search


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MMsINC code: MMs03131028

Type: Neutral
Formula: C₂₁H₂₁NO₃

SMILES:

O=C1c2c(cccc2NC(=O)CCCCCC)C(=O)c2c1cccc2

InChI:

InChI=1/C21H21NO3/c1-2-3-4-5-13-18(23)22-17-12-8-11-16-19(17)21(25)15-10-7-6-9-14(15)20(16)24/h6-12H,2-5,13H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4897 kcal/mol

Physical Properties
Molecular Weight: 335.403 g/mol	logS: -6.3571	SlogP: 4.3709	Reactive groups: 0

Topological Properties
Globularity: 0.0151562	Sterimol/B1: 2.54073	Sterimol/B2: 3.4969	Sterimol/B3: 5.07765
Sterimol/B4: 6.49703	Sterimol/L: 19.9544

Surface and Volume Properties
Accessible surface: 611.965	Positive charged surface: 394.988	Negative charged surface: 216.977	Volume: 330.5
Hydrophobic surface: 494.204	Hydrophilic surface: 117.761

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: no related molecules available.