MMsINC Database Search


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MMsINC code: MMs00865865

Type: Neutral
Formula: C₂₃H₂₂N₄

SMILES:

n1cnc2n(cc(c2c1N1CCCCC1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C23H22N4/c1-4-10-18(11-5-1)20-16-27(19-12-6-2-7-13-19)23-21(20)22(24-17-25-23)26-14-8-3-9-15-26/h1-2,4-7,10-13,16-17H,3,8-9,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.034 kcal/mol

Physical Properties
Molecular Weight: 354.457 g/mol	logS: -6.95177	SlogP: 5.0778	Reactive groups: 0

Topological Properties
Globularity: 0.0911583	Sterimol/B1: 2.2655	Sterimol/B2: 3.60259	Sterimol/B3: 3.66678
Sterimol/B4: 9.36868	Sterimol/L: 16.5866

Surface and Volume Properties
Accessible surface: 600.716	Positive charged surface: 401.719	Negative charged surface: 195.992	Volume: 360
Hydrophobic surface: 534.674	Hydrophilic surface: 66.042

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.