MMsINC Database Search


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MMsINC code: MMs03571575

Type: Neutral
Formula: C₁₈H₂₀N₄O

SMILES:

O=C(NN)C(n1c2c(nc1Cc1ccccc1)cccc2)CC

InChI:

InChI=1/C18H20N4O/c1-2-15(18(23)21-19)22-16-11-7-6-10-14(16)20-17(22)12-13-8-4-3-5-9-13/h3-11,15H,2,12,19H2,1H3,(H,21,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6298 kcal/mol

Physical Properties
Molecular Weight: 308.385 g/mol	logS: -4.12081	SlogP: 2.66357	Reactive groups: 0

Topological Properties
Globularity: 0.205964	Sterimol/B1: 2.56681	Sterimol/B2: 4.38633	Sterimol/B3: 6.30185
Sterimol/B4: 7.41076	Sterimol/L: 13.1335

Surface and Volume Properties
Accessible surface: 539.966	Positive charged surface: 331.774	Negative charged surface: 208.192	Volume: 308.125
Hydrophobic surface: 392.541	Hydrophilic surface: 147.425

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.