MMsINC Database Search


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MMsINC code: MMs00745414

Type: Neutral
Formula: C₂₀H₂₁NO₂

SMILES:

O(CCOc1c2ncccc2ccc1)c1cc(cc(C)c1C)C

InChI:

InChI=1/C20H21NO2/c1-14-12-15(2)16(3)19(13-14)23-11-10-22-18-8-4-6-17-7-5-9-21-20(17)18/h4-9,12-13H,10-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.811 kcal/mol

Physical Properties
Molecular Weight: 307.393 g/mol	logS: -4.97683	SlogP: 4.61786	Reactive groups: 0

Topological Properties
Globularity: 0.0850304	Sterimol/B1: 2.35425	Sterimol/B2: 2.37506	Sterimol/B3: 5.24289
Sterimol/B4: 6.62245	Sterimol/L: 16.1205

Surface and Volume Properties
Accessible surface: 601.039	Positive charged surface: 396.432	Negative charged surface: 199.967	Volume: 316.5
Hydrophobic surface: 578.608	Hydrophilic surface: 22.431

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.