MMsINC Database Search


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MMsINC code: MMs01948323

Type: Neutral
Formula: C₁₈H₂₂N₄O

SMILES:

O=C(N1CCC2(NCCc3[nH]cnc23)CC1)c1ccc(cc1)C

InChI:

InChI=1/C18H22N4O/c1-13-2-4-14(5-3-13)17(23)22-10-7-18(8-11-22)16-15(6-9-21-18)19-12-20-16/h2-5,12,21H,6-11H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4223 kcal/mol

Physical Properties
Molecular Weight: 310.401 g/mol	logS: -3.08009	SlogP: 2.30679	Reactive groups: 0

Topological Properties
Globularity: 0.105832	Sterimol/B1: 2.86391	Sterimol/B2: 4.0546	Sterimol/B3: 4.96726
Sterimol/B4: 5.10554	Sterimol/L: 16.0917

Surface and Volume Properties
Accessible surface: 548.314	Positive charged surface: 405.482	Negative charged surface: 142.832	Volume: 304
Hydrophobic surface: 460.764	Hydrophilic surface: 87.55

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs01948324
IBS-ZINC05451570