MMsINC Database Search


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MMsINC code: MMs01882263

Type: Neutral
Formula: C₂₀H₂₁N₅O

SMILES:

O=C(\N=C(/Nc1nc(c2cc(C)c(cc2n1)C)C)\N)Cc1ccccc1

InChI:

InChI=1/C20H21N5O/c1-12-9-16-14(3)22-20(23-17(16)10-13(12)2)25-19(21)24-18(26)11-15-7-5-4-6-8-15/h4-10H,11H2,1-3H3,(H3,21,22,23,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2833 kcal/mol

Physical Properties
Molecular Weight: 347.422 g/mol	logS: -6.45814	SlogP: 3.05093	Reactive groups: 0

Topological Properties
Globularity: 0.0287555	Sterimol/B1: 2.32629	Sterimol/B2: 3.59625	Sterimol/B3: 3.84786
Sterimol/B4: 7.49833	Sterimol/L: 19.1987

Surface and Volume Properties
Accessible surface: 624.708	Positive charged surface: 397.296	Negative charged surface: 221.849	Volume: 339.625
Hydrophobic surface: 478.5	Hydrophilic surface: 146.208

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.