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MMsINC code: MMs01948324

Type: Ionized
Formula: C₁₈H₂₃N₄O+

SMILES:

O=C(N1CCC2([NH2+]CCc3[nH]cnc23)CC1)c1ccc(cc1)C

InChI:

InChI=1/C18H22N4O/c1-13-2-4-14(5-3-13)17(23)22-10-7-18(8-11-22)16-15(6-9-21-18)19-12-20-16/h2-5,12,21H,6-11H2,1H3,(H,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4663 kcal/mol

Physical Properties
Molecular Weight: 311.409 g/mol	logS: -3.0557	SlogP: 1.28059	Reactive groups: 0

Topological Properties
Globularity: 0.0959727	Sterimol/B1: 2.48366	Sterimol/B2: 4.68556	Sterimol/B3: 4.74785
Sterimol/B4: 5.68751	Sterimol/L: 16.481

Surface and Volume Properties
Accessible surface: 559.008	Positive charged surface: 428.528	Negative charged surface: 130.48	Volume: 311.625
Hydrophobic surface: 456.818	Hydrophilic surface: 102.19

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:

MMs01948323
IBS-ZINC05451570