MMsINC Database Search


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MMsINC code: MMs01061807

Type: Neutral
Formula: C₂₂H₂₃N₅O

SMILES:

O=C(NCc1ccc(cc1)C)Cn1nc(-n2cccc2)c2c1nc(cc2C)C

InChI:

InChI=1/C22H23N5O/c1-15-6-8-18(9-7-15)13-23-19(28)14-27-21-20(16(2)12-17(3)24-21)22(25-27)26-10-4-5-11-26/h4-12H,13-14H2,1-3H3,(H,23,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.182 kcal/mol

Physical Properties
Molecular Weight: 373.46 g/mol	logS: -5.21458	SlogP: 3.99646	Reactive groups: 0

Topological Properties
Globularity: 0.0293411	Sterimol/B1: 2.9807	Sterimol/B2: 3.61594	Sterimol/B3: 5.82365
Sterimol/B4: 6.85762	Sterimol/L: 19.3659

Surface and Volume Properties
Accessible surface: 692.215	Positive charged surface: 418.341	Negative charged surface: 268.815	Volume: 373
Hydrophobic surface: 588.792	Hydrophilic surface: 103.423

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.