MMsINC Database Search


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MMsINC code: MMs03411478

Type: Neutral
Formula: C₂₁H₂₁N₅O

SMILES:

O=C1N(c2cccnc2N(c2ncc(cc12)CCc1ncccc1)CC)C

InChI:

InChI=1/C21H21N5O/c1-3-26-19-17(21(27)25(2)18-8-6-12-23-20(18)26)13-15(14-24-19)9-10-16-7-4-5-11-22-16/h4-8,11-14H,3,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.993 kcal/mol

Physical Properties
Molecular Weight: 359.433 g/mol	logS: -2.54728	SlogP: 3.40474	Reactive groups: 0

Topological Properties
Globularity: 0.0913898	Sterimol/B1: 2.36511	Sterimol/B2: 2.44639	Sterimol/B3: 6.54482
Sterimol/B4: 7.00104	Sterimol/L: 17.8146

Surface and Volume Properties
Accessible surface: 623.72	Positive charged surface: 449.505	Negative charged surface: 174.215	Volume: 351.375
Hydrophobic surface: 539.52	Hydrophilic surface: 84.2

Pharmacophoric Properties
Hydrogen bond donors: 0	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.