MMsINC Database Search


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MMsINC code: MMs01693890

Type: Neutral
Formula: C₁₈H₂₀N₄O

SMILES:

O=C(Nc1cc2nc3n(CCCCC3)c2cc1)c1n(ccc1)C

InChI:

InChI=1/C18H20N4O/c1-21-10-5-6-16(21)18(23)19-13-8-9-15-14(12-13)20-17-7-3-2-4-11-22(15)17/h5-6,8-10,12H,2-4,7,11H2,1H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2889 kcal/mol

Physical Properties
Molecular Weight: 308.385 g/mol	logS: -2.77973	SlogP: 3.97907	Reactive groups: 0

Topological Properties
Globularity: 0.0242902	Sterimol/B1: 1.97333	Sterimol/B2: 2.81932	Sterimol/B3: 3.4877
Sterimol/B4: 6.01182	Sterimol/L: 18.0513

Surface and Volume Properties
Accessible surface: 556.647	Positive charged surface: 380.23	Negative charged surface: 176.416	Volume: 304
Hydrophobic surface: 472.582	Hydrophilic surface: 84.065

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.