MMsINC Database Search


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MMsINC code: MMs03309809

Type: Neutral
Formula: C₁₉H₂₀N₄

SMILES:

n1c2c(cccc2)c(N2CCN(CC2)C)cc1-c1ncccc1

InChI:

InChI=1/C19H20N4/c1-22-10-12-23(13-11-22)19-14-18(17-8-4-5-9-20-17)21-16-7-3-2-6-15(16)19/h2-9,14H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.467 kcal/mol

Physical Properties
Molecular Weight: 304.397 g/mol	logS: -3.0534	SlogP: 3.0486	Reactive groups: 0

Topological Properties
Globularity: 0.06357	Sterimol/B1: 3.57856	Sterimol/B2: 3.59392	Sterimol/B3: 3.80608
Sterimol/B4: 9.08824	Sterimol/L: 15.2889

Surface and Volume Properties
Accessible surface: 564.255	Positive charged surface: 415.896	Negative charged surface: 144.513	Volume: 311.75
Hydrophobic surface: 516.806	Hydrophilic surface: 47.449

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs03309810
PUBCHEM-ZINC05569895