MMsINC Database Search


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MMsINC code: MMs00917434

Type: Neutral
Formula: C₂₄H₂₅N₃O

SMILES:

O(CCn1c2c(nc1CNc1ccc(cc1)C)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C24H25N3O/c1-18-7-11-20(12-8-18)25-17-24-26-22-5-3-4-6-23(22)27(24)15-16-28-21-13-9-19(2)10-14-21/h3-14,25H,15-17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6932 kcal/mol

Physical Properties
Molecular Weight: 371.484 g/mol	logS: -5.88733	SlogP: 5.87704	Reactive groups: 0

Topological Properties
Globularity: 0.123288	Sterimol/B1: 2.45601	Sterimol/B2: 3.55131	Sterimol/B3: 4.33895
Sterimol/B4: 11.9679	Sterimol/L: 16.4728

Surface and Volume Properties
Accessible surface: 700.097	Positive charged surface: 418.06	Negative charged surface: 282.036	Volume: 381.375
Hydrophobic surface: 652.818	Hydrophilic surface: 47.279

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.