MMsINC Database Search


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MMsINC code: MMs01930657

Type: Neutral
Formula: C₁₉H₂₂N₆O₃

SMILES:

O1N=C(CC1CN1C(=O)c2n(cnc2N(C)C1=O)C)c1ccc(N(C)C)cc1

InChI:

InChI=1/C19H22N6O3/c1-22(2)13-7-5-12(6-8-13)15-9-14(28-21-15)10-25-18(26)16-17(20-11-23(16)3)24(4)19(25)27/h5-8,11,14H,9-10H2,1-4H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3803 kcal/mol

Physical Properties
Molecular Weight: 382.424 g/mol	logS: -2.9733	SlogP: 2.0505	Reactive groups: 0

Topological Properties
Globularity: 0.0356118	Sterimol/B1: 1.98043	Sterimol/B2: 2.46733	Sterimol/B3: 4.68066
Sterimol/B4: 7.99084	Sterimol/L: 19.8713

Surface and Volume Properties
Accessible surface: 644.749	Positive charged surface: 502.156	Negative charged surface: 142.593	Volume: 358.625
Hydrophobic surface: 528.457	Hydrophilic surface: 116.292

Pharmacophoric Properties
Hydrogen bond donors: 0	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.