MMsINC Database Search


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MMsINC code: MMs01839936

Type: Neutral
Formula: C₂₁H₂₆N₄

SMILES:

n12nc(C)c(c1N=C(C=C2N1CCCCC1)CCC)-c1ccccc1

InChI:

InChI=1/C21H26N4/c1-3-10-18-15-19(24-13-8-5-9-14-24)25-21(22-18)20(16(2)23-25)17-11-6-4-7-12-17/h4,6-7,11-12,15H,3,5,8-10,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.572 kcal/mol

Physical Properties
Molecular Weight: 334.467 g/mol	logS: -5.37416	SlogP: 5.02902	Reactive groups: 0

Topological Properties
Globularity: 0.0621416	Sterimol/B1: 2.02072	Sterimol/B2: 3.23044	Sterimol/B3: 3.68812
Sterimol/B4: 11.0101	Sterimol/L: 16.1046

Surface and Volume Properties
Accessible surface: 625.149	Positive charged surface: 451.008	Negative charged surface: 174.141	Volume: 348.375
Hydrophobic surface: 576.667	Hydrophilic surface: 48.482

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.