MMsINC Database Search


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MMsINC code: MMs00786789

Type: Neutral
Formula: C₂₁H₂₄N₄

SMILES:

n1c2n(cc1-c1ccccc1)-c1c(N2CCN(CC)CC)cccc1

InChI:

InChI=1/C21H24N4/c1-3-23(4-2)14-15-24-19-12-8-9-13-20(19)25-16-18(22-21(24)25)17-10-6-5-7-11-17/h5-13,16H,3-4,14-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.404 kcal/mol

Physical Properties
Molecular Weight: 332.451 g/mol	logS: -5.36197	SlogP: 4.3326	Reactive groups: 0

Topological Properties
Globularity: 0.0554582	Sterimol/B1: 2.36455	Sterimol/B2: 4.84604	Sterimol/B3: 5.62509
Sterimol/B4: 7.7244	Sterimol/L: 16.0067

Surface and Volume Properties
Accessible surface: 626.469	Positive charged surface: 398.627	Negative charged surface: 227.842	Volume: 349.375
Hydrophobic surface: 544.913	Hydrophilic surface: 81.556

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

MMs00786791
CHEMBRIDGE-ZINC04786120