MMsINC Database Search


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MMsINC code: MMs03232372

Type: Neutral
Formula: C₂₄H₂₃N₃O

SMILES:

O=C(C(n1nnc2c1cccc2)c1ccccc1)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C24H23N3O/c1-24(2,3)19-15-13-18(14-16-19)23(28)22(17-9-5-4-6-10-17)27-21-12-8-7-11-20(21)25-26-27/h4-16,22H,1-3H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.307 kcal/mol

Physical Properties
Molecular Weight: 369.468 g/mol	logS: -6.9374	SlogP: 5.2966	Reactive groups: 0

Topological Properties
Globularity: 0.12634	Sterimol/B1: 3.11998	Sterimol/B2: 4.12301	Sterimol/B3: 4.42191
Sterimol/B4: 8.99452	Sterimol/L: 16.5675

Surface and Volume Properties
Accessible surface: 646.577	Positive charged surface: 348.409	Negative charged surface: 298.168	Volume: 376.625
Hydrophobic surface: 527.775	Hydrophilic surface: 118.802

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1

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Ions/Tautomers related molecules: no related molecules available.