MMsINC Database Search


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MMsINC code: MMs02211653

Type: Neutral
Formula: C₂₄H₂₂N₂O

SMILES:

OC(CC)(C)c1cc2nc(c(nc2cc1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C24H22N2O/c1-3-24(2,27)19-14-15-20-21(16-19)26-23(18-12-8-5-9-13-18)22(25-20)17-10-6-4-7-11-17/h4-16,27H,3H2,1-2H3/t24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.748 kcal/mol

Physical Properties
Molecular Weight: 354.453 g/mol	logS: -6.10165	SlogP: 5.8928	Reactive groups: 0

Topological Properties
Globularity: 0.0444286	Sterimol/B1: 2.73195	Sterimol/B2: 4.06049	Sterimol/B3: 5.38974
Sterimol/B4: 6.00201	Sterimol/L: 17.1962

Surface and Volume Properties
Accessible surface: 614.736	Positive charged surface: 376.989	Negative charged surface: 233.015	Volume: 359.375
Hydrophobic surface: 508.227	Hydrophilic surface: 106.509

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1

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Ions/Tautomers related molecules: no related molecules available.