MMsINC Database Search


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MMsINC code: MMs00405984

Type: Neutral
Formula: C₂₀H₂₁N₅O₂

SMILES:

O=C1N(c2cc(NC(=O)Cn3c4c(nc3)cccc4)ccc2N1CC)CC

InChI:

InChI=1/C20H21N5O2/c1-3-24-17-10-9-14(11-18(17)25(4-2)20(24)27)22-19(26)12-23-13-21-15-7-5-6-8-16(15)23/h5-11,13H,3-4,12H2,1-2H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9831 kcal/mol

Physical Properties
Molecular Weight: 363.421 g/mol	logS: -4.35913	SlogP: 3.7276	Reactive groups: 0

Topological Properties
Globularity: 0.121334	Sterimol/B1: 2.37013	Sterimol/B2: 2.95703	Sterimol/B3: 5.99826
Sterimol/B4: 8.09304	Sterimol/L: 16.3781

Surface and Volume Properties
Accessible surface: 635.898	Positive charged surface: 426.389	Negative charged surface: 209.509	Volume: 350.75
Hydrophobic surface: 496.239	Hydrophilic surface: 139.659

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.