MMsINC Database Search


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MMsINC code: MMs01248018

Type: Neutral
Formula: C₂₄H₂₀N₂O₃

SMILES:

O(C)c1c2c(C3N(c4c(NC(=C3)c3ccccc3)cccc4)C2=O)ccc1OC

InChI:

InChI=1/C24H20N2O3/c1-28-21-13-12-16-20-14-18(15-8-4-3-5-9-15)25-17-10-6-7-11-19(17)26(20)24(27)22(16)23(21)29-2/h3-14,20,25H,1-2H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.76 kcal/mol

Physical Properties
Molecular Weight: 384.435 g/mol	logS: -5.75661	SlogP: 4.9674	Reactive groups: 0

Topological Properties
Globularity: 0.14325	Sterimol/B1: 3.30677	Sterimol/B2: 4.15597	Sterimol/B3: 4.78412
Sterimol/B4: 8.91666	Sterimol/L: 15.2296

Surface and Volume Properties
Accessible surface: 641.267	Positive charged surface: 426.324	Negative charged surface: 214.942	Volume: 367.625
Hydrophobic surface: 584.747	Hydrophilic surface: 56.52

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: 0

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Ions/Tautomers related molecules: no related molecules available.