MMsINC Database Search


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MMsINC code: MMs02678888

Type: Neutral
Formula: C₁₈H₂₀N₆O

SMILES:

O=C(N1CCN(CC1)c1ncnc2n(ncc12)-c1ccccc1)CC

InChI:

InChI=1/C18H20N6O/c1-2-16(25)22-8-10-23(11-9-22)17-15-12-21-24(18(15)20-13-19-17)14-6-4-3-5-7-14/h3-7,12-13H,2,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.295 kcal/mol

Physical Properties
Molecular Weight: 336.399 g/mol	logS: -3.71605	SlogP: 1.8741	Reactive groups: 0

Topological Properties
Globularity: 0.0471377	Sterimol/B1: 2.42013	Sterimol/B2: 2.49771	Sterimol/B3: 4.98607
Sterimol/B4: 6.2108	Sterimol/L: 19.0613

Surface and Volume Properties
Accessible surface: 584.195	Positive charged surface: 418.012	Negative charged surface: 161.564	Volume: 321.25
Hydrophobic surface: 456.977	Hydrophilic surface: 127.218

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.