MMsINC Database Search


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MMsINC code: MMs01131715

Type: Neutral
Formula: C₂₄H₂₉N₃O₂

SMILES:

O(C)c1cc(ccc1)-c1nn(c(c1)C(=O)NCCCCCC)-c1cc(ccc1)C

InChI:

InChI=1/C24H29N3O2/c1-4-5-6-7-14-25-24(28)23-17-22(19-11-9-13-21(16-19)29-3)26-27(23)20-12-8-10-18(2)15-20/h8-13,15-17H,4-7,14H2,1-3H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0455 kcal/mol

Physical Properties
Molecular Weight: 391.515 g/mol	logS: -6.83196	SlogP: 5.16642	Reactive groups: 0

Topological Properties
Globularity: 0.0223598	Sterimol/B1: 3.44686	Sterimol/B2: 3.51189	Sterimol/B3: 4.68865
Sterimol/B4: 10.1249	Sterimol/L: 21.7226

Surface and Volume Properties
Accessible surface: 753.601	Positive charged surface: 515.673	Negative charged surface: 237.928	Volume: 406.75
Hydrophobic surface: 670.698	Hydrophilic surface: 82.903

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.