MMsINC Database Search


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MMsINC code: MMs02613449

Type: Neutral
Formula: C₂₀H₂₀N₄

SMILES:

n1c(cc(nc1-c1cccnc1)N1CCCCC1)-c1ccccc1

InChI:

InChI=1/C20H20N4/c1-3-8-16(9-4-1)18-14-19(24-12-5-2-6-13-24)23-20(22-18)17-10-7-11-21-15-17/h1,3-4,7-11,14-15H,2,5-6,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1049 kcal/mol

Physical Properties
Molecular Weight: 316.408 g/mol	logS: -5.10326	SlogP: 4.1959	Reactive groups: 0

Topological Properties
Globularity: 0.029472	Sterimol/B1: 2.99825	Sterimol/B2: 3.12251	Sterimol/B3: 3.14298
Sterimol/B4: 11.6386	Sterimol/L: 14.8836

Surface and Volume Properties
Accessible surface: 578.023	Positive charged surface: 382.896	Negative charged surface: 184.056	Volume: 322.125
Hydrophobic surface: 524.717	Hydrophilic surface: 53.306

Pharmacophoric Properties
Hydrogen bond donors: 0	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.