MMsINC Database Search


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MMsINC code: MMs00921108

Type: Neutral
Formula: C₂₃H₃₁N₅

SMILES:

n1cnc2n(ncc2c1NC1CCCCCCCCCCC1)-c1ccccc1

InChI:

InChI=1/C23H31N5/c1-2-4-6-9-13-19(14-10-7-5-3-1)27-22-21-17-26-28(23(21)25-18-24-22)20-15-11-8-12-16-20/h8,11-12,15-19H,1-7,9-10,13-14H2,(H,24,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.077 kcal/mol

Physical Properties
Molecular Weight: 377.536 g/mol	logS: -7.72301	SlogP: 5.9007	Reactive groups: 0

Topological Properties
Globularity: 0.161015	Sterimol/B1: 4.19404	Sterimol/B2: 4.76987	Sterimol/B3: 5.16235
Sterimol/B4: 6.21566	Sterimol/L: 16.3482

Surface and Volume Properties
Accessible surface: 635.617	Positive charged surface: 444.312	Negative charged surface: 187.34	Volume: 393.75
Hydrophobic surface: 575.014	Hydrophilic surface: 60.603

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: 0

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Ions/Tautomers related molecules: no related molecules available.