MMsINC Database Search


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MMsINC code: MMs01752036

Type: Neutral
Formula: C₁₈H₂₂N₄

SMILES:

[nH]1c2c(ncnc2N2CC(CC(C2)C)C)c2cc(ccc12)C

InChI:

InChI=1/C18H22N4/c1-11-4-5-15-14(7-11)16-17(21-15)18(20-10-19-16)22-8-12(2)6-13(3)9-22/h4-5,7,10,12-13,21H,6,8-9H2,1-3H3/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3634 kcal/mol

Physical Properties
Molecular Weight: 294.402 g/mol	logS: -4.2634	SlogP: 3.90182	Reactive groups: 0

Topological Properties
Globularity: 0.0333583	Sterimol/B1: 2.97465	Sterimol/B2: 3.3064	Sterimol/B3: 4.65183
Sterimol/B4: 5.66374	Sterimol/L: 16.5232

Surface and Volume Properties
Accessible surface: 544.789	Positive charged surface: 380.178	Negative charged surface: 158.982	Volume: 300.375
Hydrophobic surface: 428.011	Hydrophilic surface: 116.778

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

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.