MMsINC Database Search


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MMsINC code: MMs00600634

Type: Neutral
Formula: C₁₉H₁₉NO₂

SMILES:

O(C)c1cc(NCc2cc3c(cc2)cccc3)ccc1OC

InChI:

InChI=1/C19H19NO2/c1-21-18-10-9-17(12-19(18)22-2)20-13-14-7-8-15-5-3-4-6-16(15)11-14/h3-12,20H,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2332 kcal/mol

Physical Properties
Molecular Weight: 293.366 g/mol	logS: -4.92788	SlogP: 4.7355	Reactive groups: 0

Topological Properties
Globularity: 0.0687892	Sterimol/B1: 2.19766	Sterimol/B2: 3.85849	Sterimol/B3: 4.64592
Sterimol/B4: 7.32898	Sterimol/L: 18.1926

Surface and Volume Properties
Accessible surface: 578.342	Positive charged surface: 387.023	Negative charged surface: 178.294	Volume: 298.75
Hydrophobic surface: 543.41	Hydrophilic surface: 34.932

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.