MMsINC Database Search


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MMsINC code: MMs00263271

Type: Neutral
Formula: C₂₆H₂₅N₃O

SMILES:

O(CCCC)c1ccc(Nc2nc(cc(n2)-c2ccccc2)-c2ccccc2)cc1

InChI:

InChI=1/C26H25N3O/c1-2-3-18-30-23-16-14-22(15-17-23)27-26-28-24(20-10-6-4-7-11-20)19-25(29-26)21-12-8-5-9-13-21/h4-17,19H,2-3,18H2,1H3,(H,27,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0163 kcal/mol

Physical Properties
Molecular Weight: 395.506 g/mol	logS: -8.39474	SlogP: 6.7331	Reactive groups: 0

Topological Properties
Globularity: 0.0185257	Sterimol/B1: 2.72802	Sterimol/B2: 3.83802	Sterimol/B3: 5.97976
Sterimol/B4: 6.78642	Sterimol/L: 21.317

Surface and Volume Properties
Accessible surface: 723.469	Positive charged surface: 431.251	Negative charged surface: 282.209	Volume: 406.125
Hydrophobic surface: 639.275	Hydrophilic surface: 84.194

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.