MMsINC Database Search


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MMsINC code: MMs03183188

Type: Neutral
Formula: C₂₄H₂₉N₃O₄

SMILES:

o1cccc1CN(Cc1n(ccc1)C)C(=O)CN(C(=O)Cc1ccccc1)CCOC

InChI:

InChI=1/C24H29N3O4/c1-25-12-6-10-21(25)17-27(18-22-11-7-14-31-22)24(29)19-26(13-15-30-2)23(28)16-20-8-4-3-5-9-20/h3-12,14H,13,15-19H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4646 kcal/mol

Physical Properties
Molecular Weight: 423.513 g/mol	logS: -3.47323	SlogP: 3.75657	Reactive groups: 0

Topological Properties
Globularity: 0.233901	Sterimol/B1: 3.26502	Sterimol/B2: 3.27202	Sterimol/B3: 7.63448
Sterimol/B4: 9.32241	Sterimol/L: 16.9836

Surface and Volume Properties
Accessible surface: 718.087	Positive charged surface: 473.26	Negative charged surface: 244.827	Volume: 424.5
Hydrophobic surface: 643.9	Hydrophilic surface: 74.187

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.