MMsINC Database Search


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MMsINC code: MMs00077611

Type: Neutral
Formula: C₁₆H₁₈N₄

SMILES:

[nH]1c2c(ncnc2N2CCCCC2)c2cc(ccc12)C

InChI:

InChI=1/C16H18N4/c1-11-5-6-13-12(9-11)14-15(19-13)16(18-10-17-14)20-7-3-2-4-8-20/h5-6,9-10,19H,2-4,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7123 kcal/mol

Physical Properties
Molecular Weight: 266.348 g/mol	logS: -3.85986	SlogP: 3.40982	Reactive groups: 0

Topological Properties
Globularity: 0.0283481	Sterimol/B1: 2.98543	Sterimol/B2: 3.28585	Sterimol/B3: 4.36167
Sterimol/B4: 5.66332	Sterimol/L: 15.2607

Surface and Volume Properties
Accessible surface: 505.131	Positive charged surface: 358.058	Negative charged surface: 141.444	Volume: 265
Hydrophobic surface: 417.619	Hydrophilic surface: 87.512

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

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Ions/Tautomers related molecules: no related molecules available.