MMsINC Database Search


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MMsINC code: MMs02610655

Type: Neutral
Formula: C₂₀H₂₁N₅

SMILES:

n1c(cc(nc1-c1cccnc1)NC1CCCCC1)-c1cccnc1

InChI:

InChI=1/C20H21N5/c1-2-8-17(9-3-1)23-19-12-18(15-6-4-10-21-13-15)24-20(25-19)16-7-5-11-22-14-16/h4-7,10-14,17H,1-3,8-9H2,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2949 kcal/mol

Physical Properties
Molecular Weight: 331.423 g/mol	logS: -4.43116	SlogP: 4.3452	Reactive groups: 0

Topological Properties
Globularity: 0.0410436	Sterimol/B1: 3.26209	Sterimol/B2: 3.31038	Sterimol/B3: 3.66408
Sterimol/B4: 10.3127	Sterimol/L: 16.122

Surface and Volume Properties
Accessible surface: 596.232	Positive charged surface: 430.767	Negative charged surface: 154.393	Volume: 332.125
Hydrophobic surface: 512.789	Hydrophilic surface: 83.443

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: no related molecules available.