MMsINC Database Search


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MMsINC code: MMs02214699

Type: Neutral
Formula: C₂₁H₁₅NO₂

SMILES:

Oc1cc2c(cc1C(=O)Nc1cc3c(cc1)cccc3)cccc2

InChI:

InChI=1/C21H15NO2/c23-20-13-17-8-4-3-7-16(17)12-19(20)21(24)22-18-10-9-14-5-1-2-6-15(14)11-18/h1-13,23H,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.591 kcal/mol

Physical Properties
Molecular Weight: 313.356 g/mol	logS: -6.74868	SlogP: 4.9509	Reactive groups: 0

Topological Properties
Globularity: 0.0111501	Sterimol/B1: 2.44785	Sterimol/B2: 2.89437	Sterimol/B3: 4.16347
Sterimol/B4: 5.30218	Sterimol/L: 18.3823

Surface and Volume Properties
Accessible surface: 557.148	Positive charged surface: 293.163	Negative charged surface: 243.866	Volume: 302.25
Hydrophobic surface: 482.507	Hydrophilic surface: 74.641

Pharmacophoric Properties
Hydrogen bond donors: 2	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.