MMsINC Database Search


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MMsINC code: MMs00044341

Type: Neutral
Formula: C₁₄H₁₈N₄

SMILES:

n1c(cc(nc1N(CC)c1ccc(N)cc1)C)C

InChI:

InChI=1/C14H18N4/c1-4-18(13-7-5-12(15)6-8-13)14-16-10(2)9-11(3)17-14/h5-9H,4,15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4018 kcal/mol

Physical Properties
Molecular Weight: 242.326 g/mol	logS: -3.31562	SlogP: 2.83364	Reactive groups: 0

Topological Properties
Globularity: 0.111369	Sterimol/B1: 2.5485	Sterimol/B2: 2.81228	Sterimol/B3: 4.5844
Sterimol/B4: 8.59999	Sterimol/L: 14.0325

Surface and Volume Properties
Accessible surface: 496.335	Positive charged surface: 350.601	Negative charged surface: 145.734	Volume: 255.375
Hydrophobic surface: 399.665	Hydrophilic surface: 96.67

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.