MMsINC Database Search


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MMsINC code: MMs02615478

Type: Neutral
Formula: C₂₅H₂₇N₃O

SMILES:

O(Cc1ccc(cc1)C(C)(C)C)CCn1ncc(c1)-c1nc2c(cc1)cccc2

InChI:

InChI=1/C25H27N3O/c1-25(2,3)22-11-8-19(9-12-22)18-29-15-14-28-17-21(16-26-28)24-13-10-20-6-4-5-7-23(20)27-24/h4-13,16-17H,14-15,18H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.296 kcal/mol

Physical Properties
Molecular Weight: 385.511 g/mol	logS: -6.62877	SlogP: 6.1454	Reactive groups: 0

Topological Properties
Globularity: 0.0191826	Sterimol/B1: 2.42978	Sterimol/B2: 4.48445	Sterimol/B3: 4.57344
Sterimol/B4: 5.75439	Sterimol/L: 23.3015

Surface and Volume Properties
Accessible surface: 733.545	Positive charged surface: 470.908	Negative charged surface: 257.485	Volume: 400.375
Hydrophobic surface: 618.016	Hydrophilic surface: 115.529

Pharmacophoric Properties
Hydrogen bond donors: 0	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.