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MMsINC code: MMs02384052

Type: Ionized
Formula: C₂₁H₃₂N₃O+

SMILES:

O(C)c1cc(NCCCCCCC2[NH2+]CCCC2)c2ncccc2c1

InChI:

InChI=1/C21H31N3O/c1-25-19-15-17-9-8-14-24-21(17)20(16-19)23-13-6-3-2-4-10-18-11-5-7-12-22-18/h8-9,14-16,18,22-23H,2-7,10-13H2,1H3/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3635 kcal/mol

Physical Properties
Molecular Weight: 342.507 g/mol	logS: -3.63926	SlogP: 3.7217	Reactive groups: 0

Topological Properties
Globularity: 0.0145933	Sterimol/B1: 2.57377	Sterimol/B2: 2.87069	Sterimol/B3: 3.20566
Sterimol/B4: 9.36326	Sterimol/L: 21.1846

Surface and Volume Properties
Accessible surface: 693.576	Positive charged surface: 572.624	Negative charged surface: 115.416	Volume: 370.375
Hydrophobic surface: 623.024	Hydrophilic surface: 70.552

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02384051
NCID-ZINC04365384