MMsINC Database Search


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MMsINC code: MMs02908719

Type: Neutral
Formula: C₂₄H₂₁N₃O

SMILES:

O(CCC)c1ccccc1Cn1c2c(c3nc4c(nc13)cccc4)cccc2

InChI:

InChI=1/C24H21N3O/c1-2-15-28-22-14-8-3-9-17(22)16-27-21-13-7-4-10-18(21)23-24(27)26-20-12-6-5-11-19(20)25-23/h3-14H,2,15-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.889 kcal/mol

Physical Properties
Molecular Weight: 367.452 g/mol	logS: -6.74035	SlogP: 5.8412	Reactive groups: 0

Topological Properties
Globularity: 0.131496	Sterimol/B1: 2.44261	Sterimol/B2: 5.69352	Sterimol/B3: 6.85298
Sterimol/B4: 8.14161	Sterimol/L: 16.5038

Surface and Volume Properties
Accessible surface: 658.075	Positive charged surface: 409.316	Negative charged surface: 244.047	Volume: 367.75
Hydrophobic surface: 591.843	Hydrophilic surface: 66.232

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.