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MMsINC code: MMs02650752

Type: Neutral
Formula: C₁₈H₂₄N₄O

SMILES:

O=C(Nc1c2CCN(c2nc2c1cccc2)C)CN(CC)CC

InChI:

InChI=1/C18H24N4O/c1-4-22(5-2)12-16(23)20-17-13-8-6-7-9-15(13)19-18-14(17)10-11-21(18)3/h6-9H,4-5,10-12H2,1-3H3,(H,19,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.108 kcal/mol

Physical Properties
Molecular Weight: 312.417 g/mol	logS: -3.15036	SlogP: 2.50737	Reactive groups: 0

Topological Properties
Globularity: 0.0478655	Sterimol/B1: 3.16253	Sterimol/B2: 3.52584	Sterimol/B3: 3.52974
Sterimol/B4: 8.36609	Sterimol/L: 14.1711

Surface and Volume Properties
Accessible surface: 573.24	Positive charged surface: 427.283	Negative charged surface: 140.735	Volume: 317.875
Hydrophobic surface: 465.904	Hydrophilic surface: 107.336

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

MMs02650753
PUBCHEM-ZINC00290408