MMsINC Database Search


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MMsINC code: MMs02747284

Type: Neutral
Formula: C₂₁H₁₇NO

SMILES:

o1c2c(nc1C(Cc1ccccc1)c1ccccc1)cccc2

InChI:

InChI=1/C21H17NO/c1-3-9-16(10-4-1)15-18(17-11-5-2-6-12-17)21-22-19-13-7-8-14-20(19)23-21/h1-14,18H,15H2/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9299 kcal/mol

Physical Properties
Molecular Weight: 299.373 g/mol	logS: -5.35357	SlogP: 5.20237	Reactive groups: 0

Topological Properties
Globularity: 0.111528	Sterimol/B1: 3.35413	Sterimol/B2: 3.3773	Sterimol/B3: 4.23901
Sterimol/B4: 7.56801	Sterimol/L: 15.8377

Surface and Volume Properties
Accessible surface: 556.544	Positive charged surface: 316.8	Negative charged surface: 239.745	Volume: 306.75
Hydrophobic surface: 527.699	Hydrophilic surface: 28.845

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

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Ions/Tautomers related molecules: no related molecules available.