MMsINC Database Search


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MMsINC code: MMs02194908

Type: Neutral
Formula: C₂₁H₁₉NO₃

SMILES:

O(C(=O)c1ccc(cc1)-c1ncc(cc1)CC)c1ccc(OC)cc1

InChI:

InChI=1/C21H19NO3/c1-3-15-4-13-20(22-14-15)16-5-7-17(8-6-16)21(23)25-19-11-9-18(24-2)10-12-19/h4-14H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.39 kcal/mol

Physical Properties
Molecular Weight: 333.387 g/mol	logS: -5.36205	SlogP: 4.53877	Reactive groups: 0

Topological Properties
Globularity: 0.0234782	Sterimol/B1: 2.29087	Sterimol/B2: 3.36814	Sterimol/B3: 3.96281
Sterimol/B4: 4.46742	Sterimol/L: 22.4779

Surface and Volume Properties
Accessible surface: 627.158	Positive charged surface: 395.225	Negative charged surface: 226.288	Volume: 331.25
Hydrophobic surface: 549.555	Hydrophilic surface: 77.603

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.