MMsINC Database Search


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MMsINC code: MMs00717070

Type: Neutral
Formula: C₂₁H₂₇N₅

SMILES:

n1cnc(-n2nc(cc2C)C)cc1Nc1ccc(cc1)CCCCCC

InChI:

InChI=1/C21H27N5/c1-4-5-6-7-8-18-9-11-19(12-10-18)24-20-14-21(23-15-22-20)26-17(3)13-16(2)25-26/h9-15H,4-8H2,1-3H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6856 kcal/mol

Physical Properties
Molecular Weight: 349.482 g/mol	logS: -6.36129	SlogP: 5.14551	Reactive groups: 0

Topological Properties
Globularity: 0.0293364	Sterimol/B1: 2.28998	Sterimol/B2: 4.38228	Sterimol/B3: 4.56882
Sterimol/B4: 5.42165	Sterimol/L: 23.0695

Surface and Volume Properties
Accessible surface: 699.83	Positive charged surface: 496.047	Negative charged surface: 203.784	Volume: 368.25
Hydrophobic surface: 590.279	Hydrophilic surface: 109.551

Pharmacophoric Properties
Hydrogen bond donors: 1	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.