MMsINC Database Search


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MMsINC code: MMs00942688

Type: Neutral
Formula: C₂₄H₂₃N₃O₃

SMILES:

o1c2c(nc1-c1ccncc1)cc(NC(=O)COc1cc(ccc1C(C)C)C)cc2

InChI:

InChI=1/C24H23N3O3/c1-15(2)19-6-4-16(3)12-22(19)29-14-23(28)26-18-5-7-21-20(13-18)27-24(30-21)17-8-10-25-11-9-17/h4-13,15H,14H2,1-3H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.84 kcal/mol

Physical Properties
Molecular Weight: 401.466 g/mol	logS: -7.15405	SlogP: 5.33912	Reactive groups: 0

Topological Properties
Globularity: 0.0275629	Sterimol/B1: 2.57261	Sterimol/B2: 3.06161	Sterimol/B3: 5.09906
Sterimol/B4: 8.27675	Sterimol/L: 21.0532

Surface and Volume Properties
Accessible surface: 718.763	Positive charged surface: 482.95	Negative charged surface: 235.813	Volume: 391.875
Hydrophobic surface: 577.035	Hydrophilic surface: 141.728

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.