MMsINC Database Search


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MMsINC code: MMs00702430

Type: Neutral
Formula: C₂₅H₂₂N₂O

SMILES:

O=C(NC(CC)c1ccccc1)c1cc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C25H22N2O/c1-2-22(18-11-5-3-6-12-18)27-25(28)21-17-24(19-13-7-4-8-14-19)26-23-16-10-9-15-20(21)23/h3-17,22H,2H2,1H3,(H,27,28)/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.667 kcal/mol

Physical Properties
Molecular Weight: 366.464 g/mol	logS: -6.81161	SlogP: 5.8784	Reactive groups: 0

Topological Properties
Globularity: 0.0623609	Sterimol/B1: 2.46679	Sterimol/B2: 4.20621	Sterimol/B3: 5.21378
Sterimol/B4: 9.79451	Sterimol/L: 15.3121

Surface and Volume Properties
Accessible surface: 653.486	Positive charged surface: 353.435	Negative charged surface: 288.833	Volume: 374.75
Hydrophobic surface: 598.555	Hydrophilic surface: 54.931

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

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Ions/Tautomers related molecules: no related molecules available.