MMsINC Database Search


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MMsINC code: MMs00163131

Type: Neutral
Formula: C₂₃H₂₂N₂O₂

SMILES:

O(Cc1nc2c(n1Cc1ccc(cc1)C)cccc2)c1ccccc1OC

InChI:

InChI=1/C23H22N2O2/c1-17-11-13-18(14-12-17)15-25-20-8-4-3-7-19(20)24-23(25)16-27-22-10-6-5-9-21(22)26-2/h3-14H,15-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.459 kcal/mol

Physical Properties
Molecular Weight: 358.441 g/mol	logS: -5.64089	SlogP: 5.51342	Reactive groups: 0

Topological Properties
Globularity: 0.157084	Sterimol/B1: 2.11818	Sterimol/B2: 4.07268	Sterimol/B3: 4.27205
Sterimol/B4: 9.65627	Sterimol/L: 15.5764

Surface and Volume Properties
Accessible surface: 612.086	Positive charged surface: 374.835	Negative charged surface: 237.251	Volume: 361.625
Hydrophobic surface: 563.389	Hydrophilic surface: 48.697

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.