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MMsINC code: MMs02532023

Type: Ionized
Formula: C₂₁H₃₁N₄O+

SMILES:

O=C(N1CCCCCC1)C[NH+]1CCC(CC1)c1[nH]c2cc(ccc2n1)C

InChI:

InChI=1/C21H30N4O/c1-16-6-7-18-19(14-16)23-21(22-18)17-8-12-24(13-9-17)15-20(26)25-10-4-2-3-5-11-25/h6-7,14,17H,2-5,8-13,15H2,1H3,(H,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4693 kcal/mol

Physical Properties
Molecular Weight: 355.506 g/mol	logS: -3.46829	SlogP: 2.03622	Reactive groups: 0

Topological Properties
Globularity: 0.0385419	Sterimol/B1: 2.85176	Sterimol/B2: 3.22525	Sterimol/B3: 3.89157
Sterimol/B4: 6.04974	Sterimol/L: 20.4356

Surface and Volume Properties
Accessible surface: 660.99	Positive charged surface: 500.948	Negative charged surface: 160.042	Volume: 372
Hydrophobic surface: 582.082	Hydrophilic surface: 78.908

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs02532022
NIH-ZINC04103495