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MMsINC code: MMs01900212

Type: Neutral
Formula: C₁₈H₂₂N₄O

SMILES:

O=C1N(C=Nc2c1[nH]c1c2cc(cc1)C)CCN1CCCCC1

InChI:

InChI=1/C18H22N4O/c1-13-5-6-15-14(11-13)16-17(20-15)18(23)22(12-19-16)10-9-21-7-3-2-4-8-21/h5-6,11-12,20H,2-4,7-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.129 kcal/mol

Physical Properties
Molecular Weight: 310.401 g/mol	logS: -3.55052	SlogP: 3.07782	Reactive groups: 0

Topological Properties
Globularity: 0.0332799	Sterimol/B1: 2.50651	Sterimol/B2: 3.27714	Sterimol/B3: 3.51791
Sterimol/B4: 5.57623	Sterimol/L: 18.7827

Surface and Volume Properties
Accessible surface: 574.569	Positive charged surface: 409.22	Negative charged surface: 159.72	Volume: 309.375
Hydrophobic surface: 475.698	Hydrophilic surface: 98.871

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs01900213
IBS-ZINC04837118