MMsINC Database Search


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MMsINC code: MMs01821016

Type: Neutral
Formula: C₂₂H₂₃N₅O₃

SMILES:

O=C1N(Cc2ccccc2)C(=O)N(c2nc(n(c12)Cc1ccccc1)NCCO)C

InChI:

InChI=1/C22H23N5O3/c1-25-19-18(20(29)27(22(25)30)15-17-10-6-3-7-11-17)26(21(24-19)23-12-13-28)14-16-8-4-2-5-9-16/h2-11,28H,12-15H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.6947 kcal/mol

Physical Properties
Molecular Weight: 405.458 g/mol	logS: -4.41979	SlogP: 3.0806	Reactive groups: 0

Topological Properties
Globularity: 0.132674	Sterimol/B1: 2.1379	Sterimol/B2: 2.49416	Sterimol/B3: 6.53454
Sterimol/B4: 9.50682	Sterimol/L: 16.6812

Surface and Volume Properties
Accessible surface: 669.443	Positive charged surface: 467.629	Negative charged surface: 201.814	Volume: 383.5
Hydrophobic surface: 537.863	Hydrophilic surface: 131.58

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.