MMsINC Database Search


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MMsINC code: MMs02846983

Type: Neutral
Formula: C₂₀H₁₇NO₂

SMILES:

O(C(c1ccccc1C)c1ccccc1)C(=O)c1cccnc1

InChI:

InChI=1/C20H17NO2/c1-15-8-5-6-12-18(15)19(16-9-3-2-4-10-16)23-20(22)17-11-7-13-21-14-17/h2-14,19H,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3504 kcal/mol

Physical Properties
Molecular Weight: 303.361 g/mol	logS: -4.51819	SlogP: 4.43192	Reactive groups: 0

Topological Properties
Globularity: 0.211972	Sterimol/B1: 2.26198	Sterimol/B2: 4.19531	Sterimol/B3: 6.29577
Sterimol/B4: 7.26581	Sterimol/L: 13.6721

Surface and Volume Properties
Accessible surface: 553.103	Positive charged surface: 322.804	Negative charged surface: 230.299	Volume: 304.875
Hydrophobic surface: 511.141	Hydrophilic surface: 41.962

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.