MMsINC Database Search


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MMsINC code: MMs01814805

Type: Neutral
Formula: C₁₆H₁₈N₄

SMILES:

[nH]1c2c(ncnc2N2CC(CCC2)C)c2c1cccc2

InChI:

InChI=1/C16H18N4/c1-11-5-4-8-20(9-11)16-15-14(17-10-18-16)12-6-2-3-7-13(12)19-15/h2-3,6-7,10-11,19H,4-5,8-9H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3949 kcal/mol

Physical Properties
Molecular Weight: 266.348 g/mol	logS: -3.58771	SlogP: 3.3474	Reactive groups: 0

Topological Properties
Globularity: 0.0331706	Sterimol/B1: 2.58276	Sterimol/B2: 3.66524	Sterimol/B3: 4.93037
Sterimol/B4: 4.97527	Sterimol/L: 15.5772

Surface and Volume Properties
Accessible surface: 493.453	Positive charged surface: 347.48	Negative charged surface: 140.898	Volume: 263.875
Hydrophobic surface: 387.785	Hydrophilic surface: 105.668

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.