MMsINC Database Search


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MMsINC code: MMs00955033

Type: Neutral
Formula: C₂₄H₂₅N₃O₄

SMILES:

O(C)c1ccccc1CNC(=O)C=1c2c(n(c3c2cccc3)C)C(=O)N(C=1)CCOC

InChI:

InChI=1/C24H25N3O4/c1-26-19-10-6-5-9-17(19)21-18(15-27(12-13-30-2)24(29)22(21)26)23(28)25-14-16-8-4-7-11-20(16)31-3/h4-11,15H,12-14H2,1-3H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.056 kcal/mol

Physical Properties
Molecular Weight: 419.481 g/mol	logS: -4.2999	SlogP: 3.572	Reactive groups: 0

Topological Properties
Globularity: 0.119508	Sterimol/B1: 4.05592	Sterimol/B2: 5.33751	Sterimol/B3: 6.04518
Sterimol/B4: 7.15201	Sterimol/L: 16.7661

Surface and Volume Properties
Accessible surface: 703.183	Positive charged surface: 505.565	Negative charged surface: 191.778	Volume: 404.375
Hydrophobic surface: 639.617	Hydrophilic surface: 63.566

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.