MMsINC Database Search


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MMsINC code: MMs01159614

Type: Neutral
Formula: C₂₃H₂₃N₅O

SMILES:

O=C(NCc1ccncc1)c1n(nc(c1)-c1n(ccc1)C)-c1ccc(cc1C)C

InChI:

InChI=1/C23H23N5O/c1-16-6-7-20(17(2)13-16)28-22(14-19(26-28)21-5-4-12-27(21)3)23(29)25-15-18-8-10-24-11-9-18/h4-14H,15H2,1-3H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6221 kcal/mol

Physical Properties
Molecular Weight: 385.471 g/mol	logS: -3.6832	SlogP: 4.44524	Reactive groups: 0

Topological Properties
Globularity: 0.0839877	Sterimol/B1: 2.41519	Sterimol/B2: 3.33174	Sterimol/B3: 4.84736
Sterimol/B4: 7.80997	Sterimol/L: 17.1259

Surface and Volume Properties
Accessible surface: 633.222	Positive charged surface: 415.746	Negative charged surface: 217.476	Volume: 383.5
Hydrophobic surface: 543.16	Hydrophilic surface: 90.062

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.