MMsINC Database Search


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MMsINC code: MMs01160498

Type: Neutral
Formula: C₂₄H₂₉N₃O₃

SMILES:

o1cccc1CN(Cc1n(ccc1)C)C(=O)CN(C(=O)c1ccc(cc1)C)CCC

InChI:

InChI=1/C24H29N3O3/c1-4-13-26(24(29)20-11-9-19(2)10-12-20)18-23(28)27(17-22-8-6-15-30-22)16-21-7-5-14-25(21)3/h5-12,14-15H,4,13,16-18H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1899 kcal/mol

Physical Properties
Molecular Weight: 407.514 g/mol	logS: -4.27202	SlogP: 4.89972	Reactive groups: 0

Topological Properties
Globularity: 0.278404	Sterimol/B1: 3.93434	Sterimol/B2: 4.17711	Sterimol/B3: 5.51707
Sterimol/B4: 8.7291	Sterimol/L: 14.1913

Surface and Volume Properties
Accessible surface: 670.154	Positive charged surface: 419.475	Negative charged surface: 250.679	Volume: 415.125
Hydrophobic surface: 577.054	Hydrophilic surface: 93.1

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.