MMsINC Database Search


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MMsINC code: MMs00873541

Type: Neutral
Formula: C₂₁H₂₆N₄

SMILES:

n1c(nc2c(cccc2)c1N(CCCC)CCCC)-c1ccncc1

InChI:

InChI=1/C21H26N4/c1-3-5-15-25(16-6-4-2)21-18-9-7-8-10-19(18)23-20(24-21)17-11-13-22-14-12-17/h7-14H,3-6,15-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9424 kcal/mol

Physical Properties
Molecular Weight: 334.467 g/mol	logS: -5.88901	SlogP: 5.0984	Reactive groups: 0

Topological Properties
Globularity: 0.452405	Sterimol/B1: 2.18384	Sterimol/B2: 2.5658	Sterimol/B3: 8.7784
Sterimol/B4: 9.16444	Sterimol/L: 15.4872

Surface and Volume Properties
Accessible surface: 646.506	Positive charged surface: 458.309	Negative charged surface: 180.16	Volume: 357
Hydrophobic surface: 557.056	Hydrophilic surface: 89.45

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.