MMsINC Database Search


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MMsINC code: MMs00268032

Type: Neutral
Formula: C₂₅H₂₂N₂O

SMILES:

OC(CNc1c2c(ccc1)cccc2)Cn1c2c(c3c1cccc3)cccc2

InChI:

InChI=1/C25H22N2O/c28-19(16-26-23-13-7-9-18-8-1-2-10-20(18)23)17-27-24-14-5-3-11-21(24)22-12-4-6-15-25(22)27/h1-15,19,26,28H,16-17H2/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.664 kcal/mol

Physical Properties
Molecular Weight: 366.464 g/mol	logS: -6.68161	SlogP: 5.6871	Reactive groups: 0

Topological Properties
Globularity: 0.108328	Sterimol/B1: 2.98592	Sterimol/B2: 5.80113	Sterimol/B3: 6.08902
Sterimol/B4: 7.06702	Sterimol/L: 17.3745

Surface and Volume Properties
Accessible surface: 644.202	Positive charged surface: 346.507	Negative charged surface: 275.462	Volume: 372.125
Hydrophobic surface: 608.976	Hydrophilic surface: 35.226

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.