MMsINC Database Search


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MMsINC code: MMs00704178

Type: Neutral
Formula: C₂₅H₂₂N₂O₂

SMILES:

OC1(c2c(N(CCc3ccccc3)C1=O)cccc2)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C25H22N2O2/c1-17-23(19-11-5-7-13-21(19)26-17)25(29)20-12-6-8-14-22(20)27(24(25)28)16-15-18-9-3-2-4-10-18/h2-14,26,29H,15-16H2,1H3/t25-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.554 kcal/mol

Physical Properties
Molecular Weight: 382.463 g/mol	logS: -5.6014	SlogP: 4.61299	Reactive groups: 0

Topological Properties
Globularity: 0.119133	Sterimol/B1: 2.49957	Sterimol/B2: 5.46006	Sterimol/B3: 6.30819
Sterimol/B4: 6.42025	Sterimol/L: 17.2192

Surface and Volume Properties
Accessible surface: 631.14	Positive charged surface: 362.057	Negative charged surface: 264.931	Volume: 375.375
Hydrophobic surface: 548.656	Hydrophilic surface: 82.484

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.