MMsINC Database Search


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MMsINC code: MMs00459559

Type: Neutral
Formula: C₂₃H₂₄N₂O₃

SMILES:

O1CCN(CC1)C1(CCCC)C(=O)c2c3n(c4c(c3ccc2)cccc4)C1=O

InChI:

InChI=1/C23H24N2O3/c1-2-3-11-23(24-12-14-28-15-13-24)21(26)18-9-6-8-17-16-7-4-5-10-19(16)25(20(17)18)22(23)27/h4-10H,2-3,11-15H2,1H3/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.513 kcal/mol

Physical Properties
Molecular Weight: 376.456 g/mol	logS: -6.00532	SlogP: 3.8922	Reactive groups: 0

Topological Properties
Globularity: 0.316296	Sterimol/B1: 2.17761	Sterimol/B2: 4.9402	Sterimol/B3: 5.14251
Sterimol/B4: 9.70068	Sterimol/L: 14.076

Surface and Volume Properties
Accessible surface: 601.735	Positive charged surface: 384.827	Negative charged surface: 206.68	Volume: 362.625
Hydrophobic surface: 529.57	Hydrophilic surface: 72.165

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.