MMsINC Database Search


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MMsINC code: MMs00530539

Type: Neutral
Formula: C₂₅H₂₃N₃O

SMILES:

O(C(C)C)c1ccccc1Cn1c2c(cc(cc2)C)c2nc3c(nc12)cccc3

InChI:

InChI=1/C25H23N3O/c1-16(2)29-23-11-7-4-8-18(23)15-28-22-13-12-17(3)14-19(22)24-25(28)27-21-10-6-5-9-20(21)26-24/h4-14,16H,15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.547 kcal/mol

Physical Properties
Molecular Weight: 381.479 g/mol	logS: -7.33971	SlogP: 6.14802	Reactive groups: 0

Topological Properties
Globularity: 0.0994675	Sterimol/B1: 2.9484	Sterimol/B2: 4.43843	Sterimol/B3: 5.71827
Sterimol/B4: 7.98196	Sterimol/L: 15.0905

Surface and Volume Properties
Accessible surface: 619.472	Positive charged surface: 367.61	Negative charged surface: 246.259	Volume: 383.5
Hydrophobic surface: 542.538	Hydrophilic surface: 76.934

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: 0

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Ions/Tautomers related molecules: no related molecules available.