MMsINC Database Search


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MMsINC code: MMs00459558

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.865 kcal/mol

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

Topological Properties
Globularity: 0.3315	Sterimol/B1: 2.30881	Sterimol/B2: 2.38619	Sterimol/B3: 7.04358
Sterimol/B4: 9.14923	Sterimol/L: 13.3777

Surface and Volume Properties
Accessible surface: 590.365	Positive charged surface: 389.95	Negative charged surface: 193.753	Volume: 362.625
Hydrophobic surface: 520.379	Hydrophilic surface: 69.986

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.