MMsINC Database Search


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MMsINC code: MMs00195951

Type: Neutral
Formula: C₂₄H₂₆N₂O₃

SMILES:

O(C)c1cc(ccc1)C1N(c2c(NC3=C1C(=O)CC(C3)(C)C)cccc2)C(=O)C

InChI:

InChI=1/C24H26N2O3/c1-15(27)26-20-11-6-5-10-18(20)25-19-13-24(2,3)14-21(28)22(19)23(26)16-8-7-9-17(12-16)29-4/h5-12,23,25H,13-14H2,1-4H3/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.299 kcal/mol

Physical Properties
Molecular Weight: 390.483 g/mol	logS: -5.30912	SlogP: 4.9536	Reactive groups: 1

Topological Properties
Globularity: 0.422607	Sterimol/B1: 2.21872	Sterimol/B2: 3.70544	Sterimol/B3: 6.73765
Sterimol/B4: 10.0753	Sterimol/L: 12.7593

Surface and Volume Properties
Accessible surface: 610.777	Positive charged surface: 413.376	Negative charged surface: 197.401	Volume: 380.75
Hydrophobic surface: 498.754	Hydrophilic surface: 112.023

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.