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MMsINC code: MMs00417296

Type: Ionized
Formula: C₂₀H₂₇N₆O+

SMILES:

OC1CC[NH+](CC1)C(c1ccc(cc1)C#N)c1nnnn1C1CCCCC1

InChI:

InChI=1/C20H26N6O/c21-14-15-6-8-16(9-7-15)19(25-12-10-18(27)11-13-25)20-22-23-24-26(20)17-4-2-1-3-5-17/h6-9,17-19,27H,1-5,10-13H2/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5228 kcal/mol

Physical Properties
Molecular Weight: 367.477 g/mol	logS: -2.84816	SlogP: 1.36998	Reactive groups: 0

Topological Properties
Globularity: 0.133779	Sterimol/B1: 2.47533	Sterimol/B2: 5.27634	Sterimol/B3: 5.98639
Sterimol/B4: 7.95746	Sterimol/L: 15.43

Surface and Volume Properties
Accessible surface: 620.364	Positive charged surface: 413.77	Negative charged surface: 173.568	Volume: 366.375
Hydrophobic surface: 455.035	Hydrophilic surface: 165.329

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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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Parent related molecule:

MMs00417295
ASINEX-ZINC04968352