MMsINC Database Search


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MMsINC code: MMs01138750

Type: Neutral
Formula: C₂₅H₂₂N₂O

SMILES:

O=C(NCc1c2c(ccnc2)c(cc1)-c1ccc(cc1)C)Cc1ccccc1

InChI:

InChI=1/C25H22N2O/c1-18-7-9-20(10-8-18)22-12-11-21(24-17-26-14-13-23(22)24)16-27-25(28)15-19-5-3-2-4-6-19/h2-14,17H,15-16H2,1H3,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.777 kcal/mol

Physical Properties
Molecular Weight: 366.464 g/mol	logS: -6.88042	SlogP: 5.33549	Reactive groups: 0

Topological Properties
Globularity: 0.0353047	Sterimol/B1: 2.69996	Sterimol/B2: 3.68022	Sterimol/B3: 4.42375
Sterimol/B4: 6.00566	Sterimol/L: 21.5211

Surface and Volume Properties
Accessible surface: 673.307	Positive charged surface: 413.194	Negative charged surface: 247.447	Volume: 373.25
Hydrophobic surface: 614.556	Hydrophilic surface: 58.751

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.