MMsINC Database Search


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MMsINC code: MMs02839509

Type: Neutral
Formula: C₂₁H₁₇NO₂

SMILES:

O(C(=O)C1c2c(-c3c1cccc3)cccc2)CCc1ccncc1

InChI:

InChI=1/C21H17NO2/c23-21(24-14-11-15-9-12-22-13-10-15)20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-10,12-13,20H,11,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6809 kcal/mol

Physical Properties
Molecular Weight: 315.372 g/mol	logS: -4.82265	SlogP: 3.97977	Reactive groups: 0

Topological Properties
Globularity: 0.0636004	Sterimol/B1: 3.1857	Sterimol/B2: 3.36639	Sterimol/B3: 4.42619
Sterimol/B4: 8.24656	Sterimol/L: 15.9578

Surface and Volume Properties
Accessible surface: 580.484	Positive charged surface: 357.517	Negative charged surface: 212.384	Volume: 313.625
Hydrophobic surface: 536.61	Hydrophilic surface: 43.874

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.