MMsINC Database Search


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MMsINC code: MMs03418705

Type: Neutral
Formula: C₁₉H₂₃NO₂

SMILES:

O(C)c1cc(ccc1OC)CCC1CCCc2c1ccnc2

InChI:

InChI=1/C19H23NO2/c1-21-18-9-7-14(12-19(18)22-2)6-8-15-4-3-5-16-13-20-11-10-17(15)16/h7,9-13,15H,3-6,8H2,1-2H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8184 kcal/mol

Physical Properties
Molecular Weight: 297.398 g/mol	logS: -4.32289	SlogP: 4.15144	Reactive groups: 0

Topological Properties
Globularity: 0.114011	Sterimol/B1: 2.50952	Sterimol/B2: 2.53862	Sterimol/B3: 5.27078
Sterimol/B4: 6.64939	Sterimol/L: 16.1124

Surface and Volume Properties
Accessible surface: 563.745	Positive charged surface: 448.862	Negative charged surface: 114.883	Volume: 309.5
Hydrophobic surface: 529.087	Hydrophilic surface: 34.658

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.