MMsINC Database Search


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MMsINC code: MMs01125332

Type: Neutral
Formula: C₂₆H₂₇N₃O

SMILES:

O=C1N(Cc2ccccc2)C(=Nc2c1cccc2)C(NCCc1ccccc1)CC

InChI:

InChI=1/C26H27N3O/c1-2-23(27-18-17-20-11-5-3-6-12-20)25-28-24-16-10-9-15-22(24)26(30)29(25)19-21-13-7-4-8-14-21/h3-16,23,27H,2,17-19H2,1H3/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.535 kcal/mol

Physical Properties
Molecular Weight: 397.522 g/mol	logS: -5.97865	SlogP: 5.24987	Reactive groups: 0

Topological Properties
Globularity: 0.307733	Sterimol/B1: 2.25312	Sterimol/B2: 3.53882	Sterimol/B3: 7.72746
Sterimol/B4: 9.57149	Sterimol/L: 14.7425

Surface and Volume Properties
Accessible surface: 689.302	Positive charged surface: 406.146	Negative charged surface: 283.157	Volume: 408.25
Hydrophobic surface: 629.44	Hydrophilic surface: 59.862

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.