MMsINC Database Search


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MMsINC code: MMs03236417

Type: Neutral
Formula: C₂₁H₂₄N₄

SMILES:

[nH]1c2c(cc1C(n1nnc3c1cccc3)CCCCCC)cccc2

InChI:

InChI=1/C21H24N4/c1-2-3-4-5-13-21(19-15-16-10-6-7-11-17(16)22-19)25-20-14-9-8-12-18(20)23-24-25/h6-12,14-15,21-22H,2-5,13H2,1H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3483 kcal/mol

Physical Properties
Molecular Weight: 332.451 g/mol	logS: -5.85125	SlogP: 5.5679	Reactive groups: 0

Topological Properties
Globularity: 0.0848737	Sterimol/B1: 2.81517	Sterimol/B2: 3.2772	Sterimol/B3: 4.34803
Sterimol/B4: 9.57444	Sterimol/L: 17.7635

Surface and Volume Properties
Accessible surface: 636.695	Positive charged surface: 384.494	Negative charged surface: 245.882	Volume: 347.625
Hydrophobic surface: 550.894	Hydrophilic surface: 85.801

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.