MMsINC Database Search


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MMsINC code: MMs03213188

Type: Neutral
Formula: C₁₉H₂₅NO₂

SMILES:

O(CC(Oc1ncccc1)C)c1ccc(cc1)CC(C)(C)C

InChI:

InChI=1/C19H25NO2/c1-15(22-18-7-5-6-12-20-18)14-21-17-10-8-16(9-11-17)13-19(2,3)4/h5-12,15H,13-14H2,1-4H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.809 kcal/mol

Physical Properties
Molecular Weight: 299.414 g/mol	logS: -5.19511	SlogP: 4.51647	Reactive groups: 0

Topological Properties
Globularity: 0.0606974	Sterimol/B1: 2.45747	Sterimol/B2: 3.26614	Sterimol/B3: 4.54281
Sterimol/B4: 6.86557	Sterimol/L: 18.5318

Surface and Volume Properties
Accessible surface: 593.735	Positive charged surface: 405.018	Negative charged surface: 188.717	Volume: 322.875
Hydrophobic surface: 508.154	Hydrophilic surface: 85.581

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