MMsINC Database Search


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MMsINC code: MMs02735697

Type: Neutral
Formula: C₂₄H₂₅N₃O₃

SMILES:

o1c(ccc1C)CN(Cc1ccccc1)C(=O)CN(C(=O)c1cccnc1)C1CC1

InChI:

InChI=1/C24H25N3O3/c1-18-9-12-22(30-18)16-26(15-19-6-3-2-4-7-19)23(28)17-27(21-10-11-21)24(29)20-8-5-13-25-14-20/h2-9,12-14,21H,10-11,15-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=179.795 kcal/mol

Physical Properties
Molecular Weight: 403.482 g/mol	logS: -4.3866	SlogP: 4.34942	Reactive groups: 0

Topological Properties
Globularity: 0.187432	Sterimol/B1: 3.58625	Sterimol/B2: 5.50015	Sterimol/B3: 5.88381
Sterimol/B4: 6.32978	Sterimol/L: 16.3854

Surface and Volume Properties
Accessible surface: 643.492	Positive charged surface: 413.476	Negative charged surface: 230.016	Volume: 398.375
Hydrophobic surface: 547.036	Hydrophilic surface: 96.456

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.