MMsINC Database Search


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MMsINC code: MMs02249586

Type: Neutral
Formula: C₂₁H₂₁NO

SMILES:

Oc1ccc(cc1)C(NCc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C21H21NO/c23-20-13-11-19(12-14-20)21(15-17-7-3-1-4-8-17)22-16-18-9-5-2-6-10-18/h1-14,21-23H,15-16H2/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7685 kcal/mol

Physical Properties
Molecular Weight: 303.405 g/mol	logS: -4.3607	SlogP: 4.82767	Reactive groups: 0

Topological Properties
Globularity: 0.118972	Sterimol/B1: 2.87479	Sterimol/B2: 3.33617	Sterimol/B3: 3.43669
Sterimol/B4: 10.1421	Sterimol/L: 14.2381

Surface and Volume Properties
Accessible surface: 582.637	Positive charged surface: 342.95	Negative charged surface: 239.686	Volume: 321.625
Hydrophobic surface: 523.568	Hydrophilic surface: 59.069

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs02249587
NCID-ZINC01595261