MMsINC Database Search


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MMsINC code: MMs01743239

Type: Neutral
Formula: C₁₆H₁₈N₄

SMILES:

[nH]1c2c(ncnc2N2CCC(CC2)C)c2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5105 kcal/mol

Physical Properties
Molecular Weight: 266.348 g/mol	logS: -3.90116	SlogP: 3.3474	Reactive groups: 0

Topological Properties
Globularity: 0.0311518	Sterimol/B1: 3.12937	Sterimol/B2: 3.15117	Sterimol/B3: 3.15983
Sterimol/B4: 7.09059	Sterimol/L: 15.6691

Surface and Volume Properties
Accessible surface: 501.613	Positive charged surface: 351.862	Negative charged surface: 143.495	Volume: 264.875
Hydrophobic surface: 391.891	Hydrophilic surface: 109.722

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.