MMsINC Database Search


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MMsINC code: MMs02764359

Type: Neutral
Formula: C₂₄H₂₁N₃O₂

SMILES:

O(C(C)C)c1cc(ccc1)-c1nc2c(cccc2)c(c1)C(=O)Nc1cccnc1

InChI:

InChI=1/C24H21N3O2/c1-16(2)29-19-9-5-7-17(13-19)23-14-21(20-10-3-4-11-22(20)27-23)24(28)26-18-8-6-12-25-15-18/h3-16H,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.744 kcal/mol

Physical Properties
Molecular Weight: 383.451 g/mol	logS: -5.78525	SlogP: 5.3363	Reactive groups: 0

Topological Properties
Globularity: 0.0205416	Sterimol/B1: 2.00704	Sterimol/B2: 4.36532	Sterimol/B3: 4.74253
Sterimol/B4: 8.45618	Sterimol/L: 19.5663

Surface and Volume Properties
Accessible surface: 677.877	Positive charged surface: 415.626	Negative charged surface: 250.731	Volume: 376.25
Hydrophobic surface: 565.655	Hydrophilic surface: 112.222

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.