MMsINC Database Search


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MMsINC code: MMs00778403

Type: Neutral
Formula: C₂₂H₂₅NO₂

SMILES:

O(CCCOc1c2ncccc2ccc1)c1cc(ccc1C(C)C)C

InChI:

InChI=1/C22H25NO2/c1-16(2)19-11-10-17(3)15-21(19)25-14-6-13-24-20-9-4-7-18-8-5-12-23-22(18)20/h4-5,7-12,15-16H,6,13-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0534 kcal/mol

Physical Properties
Molecular Weight: 335.447 g/mol	logS: -5.73512	SlogP: 5.51452	Reactive groups: 0

Topological Properties
Globularity: 0.020718	Sterimol/B1: 1.969	Sterimol/B2: 3.61448	Sterimol/B3: 3.63414
Sterimol/B4: 8.89455	Sterimol/L: 18.2202

Surface and Volume Properties
Accessible surface: 661.364	Positive charged surface: 444.862	Negative charged surface: 211.191	Volume: 351.875
Hydrophobic surface: 596.862	Hydrophilic surface: 64.502

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.