MMsINC Database Search


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MMsINC code: MMs03955013

Type: Neutral
Formula: C₂₄H₂₅N₃O

SMILES:

O(CCCN1c2c(N(Cc3ccccc3C)C1=N)cccc2)c1ccccc1

InChI:

InChI=1/C24H25N3O/c1-19-10-5-6-11-20(19)18-27-23-15-8-7-14-22(23)26(24(27)25)16-9-17-28-21-12-3-2-4-13-21/h2-8,10-15,25H,9,16-18H2,1H3/b25-24+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.645 kcal/mol

Physical Properties
Molecular Weight: 371.484 g/mol	logS: -5.88364	SlogP: 5.49189	Reactive groups: 0

Topological Properties
Globularity: 0.0534347	Sterimol/B1: 2.54258	Sterimol/B2: 3.36265	Sterimol/B3: 4.10632
Sterimol/B4: 9.25655	Sterimol/L: 19.6666

Surface and Volume Properties
Accessible surface: 663.775	Positive charged surface: 408.47	Negative charged surface: 255.306	Volume: 382.375
Hydrophobic surface: 613.841	Hydrophilic surface: 49.934

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.