MMsINC Database Search


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MMsINC code: MMs00887713

Type: Neutral
Formula: C₂₅H₂₃N₃O₂

SMILES:

O(C(C)C)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NCc1ccncc1

InChI:

InChI=1/C25H23N3O2/c1-17(2)30-20-9-7-19(8-10-20)24-15-22(21-5-3-4-6-23(21)28-24)25(29)27-16-18-11-13-26-14-12-18/h3-15,17H,16H2,1-2H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.464 kcal/mol

Physical Properties
Molecular Weight: 397.478 g/mol	logS: -5.72929	SlogP: 5.2804	Reactive groups: 0

Topological Properties
Globularity: 0.0399951	Sterimol/B1: 2.46049	Sterimol/B2: 4.84339	Sterimol/B3: 6.3869
Sterimol/B4: 9.02711	Sterimol/L: 16.6717

Surface and Volume Properties
Accessible surface: 713.072	Positive charged surface: 447.03	Negative charged surface: 254.779	Volume: 395.25
Hydrophobic surface: 591.71	Hydrophilic surface: 121.362

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.