MMsINC Database Search


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MMsINC code: MMs01815547

Type: Neutral
Formula: C₂₄H₂₃N₃O

SMILES:

OC(Cn1c2c(nc1CC)cccc2)Cn1c2c(c3c1cccc3)cccc2

InChI:

InChI=1/C24H23N3O/c1-2-24-25-20-11-5-8-14-23(20)27(24)16-17(28)15-26-21-12-6-3-9-18(21)19-10-4-7-13-22(19)26/h3-14,17,28H,2,15-16H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3073 kcal/mol

Physical Properties
Molecular Weight: 369.468 g/mol	logS: -5.51504	SlogP: 5.30047	Reactive groups: 0

Topological Properties
Globularity: 0.0907598	Sterimol/B1: 2.4476	Sterimol/B2: 2.73348	Sterimol/B3: 4.45337
Sterimol/B4: 9.54982	Sterimol/L: 15.0645

Surface and Volume Properties
Accessible surface: 615.567	Positive charged surface: 356.93	Negative charged surface: 248.009	Volume: 374.75
Hydrophobic surface: 560.428	Hydrophilic surface: 55.139

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.