MMsINC Database Search


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MMsINC code: MMs00650934

Type: Neutral
Formula: C₂₆H₂₅N₃O

SMILES:

O=C(Nc1ccc(N(C)C)cc1)c1cc(nc2c1cccc2)-c1ccc(cc1)CC

InChI:

InChI=1/C26H25N3O/c1-4-18-9-11-19(12-10-18)25-17-23(22-7-5-6-8-24(22)28-25)26(30)27-20-13-15-21(16-14-20)29(2)3/h5-17H,4H2,1-3H3,(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.87 kcal/mol

Physical Properties
Molecular Weight: 395.506 g/mol	logS: -7.25514	SlogP: 5.78247	Reactive groups: 0

Topological Properties
Globularity: 0.0224473	Sterimol/B1: 2.06527	Sterimol/B2: 2.24664	Sterimol/B3: 4.34824
Sterimol/B4: 11.45	Sterimol/L: 19.5959

Surface and Volume Properties
Accessible surface: 713.303	Positive charged surface: 454.056	Negative charged surface: 248.433	Volume: 401.125
Hydrophobic surface: 643.558	Hydrophilic surface: 69.745

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.