MMsINC Database Search


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MMsINC code: MMs02183923

Type: Neutral
Formula: C₂₁H₁₇NO

SMILES:

O(C)c1cc2[nH]c(c(c2cc1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C21H17NO/c1-23-17-12-13-18-19(14-17)22-21(16-10-6-3-7-11-16)20(18)15-8-4-2-5-9-15/h2-14,22H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5176 kcal/mol

Physical Properties
Molecular Weight: 299.373 g/mol	logS: -6.54672	SlogP: 5.5105	Reactive groups: 0

Topological Properties
Globularity: 0.0654161	Sterimol/B1: 3.24672	Sterimol/B2: 3.66856	Sterimol/B3: 4.90928
Sterimol/B4: 6.43392	Sterimol/L: 16.0215

Surface and Volume Properties
Accessible surface: 552.333	Positive charged surface: 341.501	Negative charged surface: 205.703	Volume: 306.375
Hydrophobic surface: 519.87	Hydrophilic surface: 32.463

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

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Ions/Tautomers related molecules: no related molecules available.