MMsINC Database Search


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MMsINC code: MMs03212410

Type: Neutral
Formula: C₁₈H₂₁N₃O

SMILES:

O=NN(CCCN1c2c(CCc3c1cccc3)cccc2)C

InChI:

InChI=1/C18H21N3O/c1-20(19-22)13-6-14-21-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)21/h2-5,7-10H,6,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.552 kcal/mol

Physical Properties
Molecular Weight: 295.386 g/mol	logS: -3.75711	SlogP: 3.92654	Reactive groups: 0

Topological Properties
Globularity: 0.302075	Sterimol/B1: 3.42108	Sterimol/B2: 5.03558	Sterimol/B3: 5.23087
Sterimol/B4: 6.995	Sterimol/L: 11.8472

Surface and Volume Properties
Accessible surface: 547.397	Positive charged surface: 338.896	Negative charged surface: 208.501	Volume: 300.875
Hydrophobic surface: 543.608	Hydrophilic surface: 3.7890000000001

Pharmacophoric Properties
Hydrogen bond donors: 0	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.