MMsINC Database Search


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MMsINC code: MMs00860761

Type: Neutral
Formula: C₂₄H₂₄N₂O₃

SMILES:

Oc1c2c(c3n(c(C)c(c3c1)C(OCC)=O)-c1ccc(N(C)C)cc1)cccc2

InChI:

InChI=1/C24H24N2O3/c1-5-29-24(28)22-15(2)26(17-12-10-16(11-13-17)25(3)4)23-19-9-7-6-8-18(19)21(27)14-20(22)23/h6-14,27H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.627 kcal/mol

Physical Properties
Molecular Weight: 388.467 g/mol	logS: -5.85832	SlogP: 5.04042	Reactive groups: 0

Topological Properties
Globularity: 0.0643225	Sterimol/B1: 2.22872	Sterimol/B2: 2.39734	Sterimol/B3: 4.87202
Sterimol/B4: 9.88457	Sterimol/L: 17.5009

Surface and Volume Properties
Accessible surface: 666.709	Positive charged surface: 441.263	Negative charged surface: 210.449	Volume: 382.875
Hydrophobic surface: 562.616	Hydrophilic surface: 104.093

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.