MMsINC Database Search


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MMsINC code: MMs02626336

Type: Neutral
Formula: C₁₈H₂₀N₄

SMILES:

n1c2c(n(Cc3ccccc3)c1N1CCNCC1)cccc2

InChI:

InChI=1/C18H20N4/c1-2-6-15(7-3-1)14-22-17-9-5-4-8-16(17)20-18(22)21-12-10-19-11-13-21/h1-9,19H,10-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.233 kcal/mol

Physical Properties
Molecular Weight: 292.386 g/mol	logS: -3.91142	SlogP: 2.7606	Reactive groups: 0

Topological Properties
Globularity: 0.153289	Sterimol/B1: 2.38398	Sterimol/B2: 2.74055	Sterimol/B3: 4.50815
Sterimol/B4: 9.64321	Sterimol/L: 13.3473

Surface and Volume Properties
Accessible surface: 528.595	Positive charged surface: 362.932	Negative charged surface: 165.663	Volume: 300.5
Hydrophobic surface: 457.917	Hydrophilic surface: 70.678

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02626337
PUBCHEM-ZINC00007943