MMsINC Database Search


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MMsINC code: MMs00656373

Type: Neutral
Formula: C₂₃H₂₀N₂O₃

SMILES:

O(C)c1cc(N2C(=O)c3c4c(cccc4c(N4CCCC4)cc3)C2=O)ccc1

InChI:

InChI=1/C23H20N2O3/c1-28-16-7-4-6-15(14-16)25-22(26)18-9-5-8-17-20(24-12-2-3-13-24)11-10-19(21(17)18)23(25)27/h4-11,14H,2-3,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.572 kcal/mol

Physical Properties
Molecular Weight: 372.424 g/mol	logS: -6.16664	SlogP: 4.2492	Reactive groups: 0

Topological Properties
Globularity: 0.0585104	Sterimol/B1: 2.44578	Sterimol/B2: 3.15075	Sterimol/B3: 5.73787
Sterimol/B4: 6.81672	Sterimol/L: 18.2198

Surface and Volume Properties
Accessible surface: 618.247	Positive charged surface: 411.294	Negative charged surface: 196.138	Volume: 354
Hydrophobic surface: 533.279	Hydrophilic surface: 84.968

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.