MMsINC Database Search


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MMsINC code: MMs00228466

Type: Neutral
Formula: C₂₃H₂₃N₅O

SMILES:

O=C(NC(C)c1cnn(C)c1C)c1cc(nc2c1cc(cc2)C)-c1ccncc1

InChI:

InChI=1/C23H23N5O/c1-14-5-6-21-18(11-14)19(12-22(27-21)17-7-9-24-10-8-17)23(29)26-15(2)20-13-25-28(4)16(20)3/h5-13,15H,1-4H3,(H,26,29)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8719 kcal/mol

Physical Properties
Molecular Weight: 385.471 g/mol	logS: -4.46906	SlogP: 4.59284	Reactive groups: 0

Topological Properties
Globularity: 0.0377729	Sterimol/B1: 1.969	Sterimol/B2: 3.17068	Sterimol/B3: 4.37986
Sterimol/B4: 12.4252	Sterimol/L: 16.2138

Surface and Volume Properties
Accessible surface: 680.959	Positive charged surface: 443.422	Negative charged surface: 226.635	Volume: 382
Hydrophobic surface: 571.86	Hydrophilic surface: 109.099

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.