MMsINC Database Search


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MMsINC code: MMs01895351

Type: Neutral
Formula: C₂₄H₂₀N₂O₄

SMILES:

O1c2cc(NCCCO)c3c(c2Nc2c1cccc2C)C(=O)c1c(cccc1)C3=O

InChI:

InChI=1/C24H20N2O4/c1-13-6-4-9-17-21(13)26-22-18(30-17)12-16(25-10-5-11-27)19-20(22)24(29)15-8-3-2-7-14(15)23(19)28/h2-4,6-9,12,25-27H,5,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.795 kcal/mol

Physical Properties
Molecular Weight: 400.434 g/mol	logS: -6.01043	SlogP: 4.41402	Reactive groups: 0

Topological Properties
Globularity: 0.00895119	Sterimol/B1: 2.50843	Sterimol/B2: 2.51906	Sterimol/B3: 6.11444
Sterimol/B4: 8.53385	Sterimol/L: 17.07

Surface and Volume Properties
Accessible surface: 642.606	Positive charged surface: 418.747	Negative charged surface: 223.859	Volume: 367.75
Hydrophobic surface: 534.222	Hydrophilic surface: 108.384

Pharmacophoric Properties
Hydrogen bond donors: 3	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.