MMsINC Database Search


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MMsINC code: MMs02155052

Type: Neutral
Formula: C₂₁H₁₇NO

SMILES:

O=C1N(c2c(cccc2)C1c1ccccc1)Cc1ccccc1

InChI:

InChI=1/C21H17NO/c23-21-20(17-11-5-2-6-12-17)18-13-7-8-14-19(18)22(21)15-16-9-3-1-4-10-16/h1-14,20H,15H2/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1415 kcal/mol

Physical Properties
Molecular Weight: 299.373 g/mol	logS: -5.07521	SlogP: 4.6317	Reactive groups: 0

Topological Properties
Globularity: 0.238117	Sterimol/B1: 2.63063	Sterimol/B2: 3.05593	Sterimol/B3: 5.45013
Sterimol/B4: 7.90964	Sterimol/L: 12.6899

Surface and Volume Properties
Accessible surface: 531.18	Positive charged surface: 296.522	Negative charged surface: 234.658	Volume: 305.5
Hydrophobic surface: 490.151	Hydrophilic surface: 41.029

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.