MMsINC Database Search


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MMsINC code: MMs00856726

Type: Neutral
Formula: C₂₄H₂₀N₂O₃

SMILES:

O1c2cc(ccc2OC1)C1N(N=C(C1)c1ccccc1)C(=O)c1ccc(cc1)C

InChI:

InChI=1/C24H20N2O3/c1-16-7-9-18(10-8-16)24(27)26-21(14-20(25-26)17-5-3-2-4-6-17)19-11-12-22-23(13-19)29-15-28-22/h2-13,21H,14-15H2,1H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.544 kcal/mol

Physical Properties
Molecular Weight: 384.435 g/mol	logS: -5.95864	SlogP: 4.81072	Reactive groups: 0

Topological Properties
Globularity: 0.0779887	Sterimol/B1: 2.83464	Sterimol/B2: 3.84296	Sterimol/B3: 4.23291
Sterimol/B4: 11.713	Sterimol/L: 16.6892

Surface and Volume Properties
Accessible surface: 649.53	Positive charged surface: 386.155	Negative charged surface: 263.375	Volume: 368.5
Hydrophobic surface: 562.005	Hydrophilic surface: 87.525

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: 0

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Ions/Tautomers related molecules: no related molecules available.