MMsINC Database Search


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MMsINC code: MMs00796720

Type: Neutral
Formula: C₂₄H₂₁N₃O₂

SMILES:

o1nc(nc1CNC(=O)C(c1ccccc1)c1ccccc1)-c1cc(ccc1)C

InChI:

InChI=1/C24H21N3O2/c1-17-9-8-14-20(15-17)23-26-21(29-27-23)16-25-24(28)22(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-15,22H,16H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.963 kcal/mol

Physical Properties
Molecular Weight: 383.451 g/mol	logS: -7.27561	SlogP: 4.75972	Reactive groups: 0

Topological Properties
Globularity: 0.068098	Sterimol/B1: 3.08673	Sterimol/B2: 4.18577	Sterimol/B3: 4.99533
Sterimol/B4: 6.65109	Sterimol/L: 19.9641

Surface and Volume Properties
Accessible surface: 694.827	Positive charged surface: 388.317	Negative charged surface: 306.51	Volume: 376.75
Hydrophobic surface: 605.423	Hydrophilic surface: 89.404

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.