MMsINC Database Search


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MMsINC code: MMs00841564

Type: Neutral
Formula: C₁₆H₂₂N₄O

SMILES:

O=C(Nc1ccc(N(CC)CC)cc1)c1cn(nc1)CC

InChI:

InChI=1/C16H22N4O/c1-4-19(5-2)15-9-7-14(8-10-15)18-16(21)13-11-17-20(6-3)12-13/h7-12H,4-6H2,1-3H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4633 kcal/mol

Physical Properties
Molecular Weight: 286.379 g/mol	logS: -2.59396	SlogP: 3.2679	Reactive groups: 0

Topological Properties
Globularity: 0.0379421	Sterimol/B1: 2.80483	Sterimol/B2: 3.73411	Sterimol/B3: 4.15046
Sterimol/B4: 5.04626	Sterimol/L: 17.9321

Surface and Volume Properties
Accessible surface: 572.179	Positive charged surface: 399.746	Negative charged surface: 172.433	Volume: 298.625
Hydrophobic surface: 419.289	Hydrophilic surface: 152.89

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.