MMsINC Database Search


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MMsINC code: MMs01949002

Type: Neutral
Formula: C₁₈H₂₂N₄O

SMILES:

O=C(Nc1ccccc1N1CCCC1)c1n[nH]c2c1CCCC2

InChI:

InChI=1/C18H22N4O/c23-18(17-13-7-1-2-8-14(13)20-21-17)19-15-9-3-4-10-16(15)22-11-5-6-12-22/h3-4,9-10H,1-2,5-8,11-12H2,(H,19,23)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.339 kcal/mol

Physical Properties
Molecular Weight: 310.401 g/mol	logS: -3.51243	SlogP: 3.14094	Reactive groups: 0

Topological Properties
Globularity: 0.0516782	Sterimol/B1: 2.55232	Sterimol/B2: 2.98594	Sterimol/B3: 3.63704
Sterimol/B4: 8.12246	Sterimol/L: 15.8832

Surface and Volume Properties
Accessible surface: 569.421	Positive charged surface: 427.984	Negative charged surface: 141.436	Volume: 305.5
Hydrophobic surface: 454.927	Hydrophilic surface: 114.494

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.