MMsINC Database Search


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MMsINC code: MMs01133808

Type: Neutral
Formula: C₂₅H₂₂N₂O₂

SMILES:

O(C)c1ccccc1C(=O)NCc1c2c(ccnc2)c(cc1)-c1ccc(cc1)C

InChI:

InChI=1/C25H22N2O2/c1-17-7-9-18(10-8-17)20-12-11-19(23-16-26-14-13-21(20)23)15-27-25(28)22-5-3-4-6-24(22)29-2/h3-14,16H,15H2,1-2H3,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.268 kcal/mol

Physical Properties
Molecular Weight: 382.463 g/mol	logS: -6.86933	SlogP: 5.41522	Reactive groups: 0

Topological Properties
Globularity: 0.0664228	Sterimol/B1: 2.8028	Sterimol/B2: 4.19243	Sterimol/B3: 5.00641
Sterimol/B4: 6.27416	Sterimol/L: 20.1918

Surface and Volume Properties
Accessible surface: 681.258	Positive charged surface: 435.92	Negative charged surface: 232.673	Volume: 382.125
Hydrophobic surface: 624.147	Hydrophilic surface: 57.111

Pharmacophoric Properties
Hydrogen bond donors: 1	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.