MMsINC Database Search


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MMsINC code: MMs01146735

Type: Neutral
Formula: C₂₄H₂₇N₃O₃

SMILES:

O1C(CN(CC1C)C(=O)c1n(nc(c1)-c1ccc(OC)cc1)-c1cc(ccc1)C)C

InChI:

InChI=1/C24H27N3O3/c1-16-6-5-7-20(12-16)27-23(24(28)26-14-17(2)30-18(3)15-26)13-22(25-27)19-8-10-21(29-4)11-9-19/h5-13,17-18H,14-15H2,1-4H3/t17-,18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.488 kcal/mol

Physical Properties
Molecular Weight: 405.498 g/mol	logS: -5.59723	SlogP: 4.10572	Reactive groups: 0

Topological Properties
Globularity: 0.0886945	Sterimol/B1: 2.31708	Sterimol/B2: 2.41923	Sterimol/B3: 5.58007
Sterimol/B4: 11.7995	Sterimol/L: 17.4024

Surface and Volume Properties
Accessible surface: 710.518	Positive charged surface: 480.123	Negative charged surface: 230.395	Volume: 399.5
Hydrophobic surface: 613.931	Hydrophilic surface: 96.587

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.