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MMsINC code: MMs01636180

Type: Neutral
Formula: C₂₁H₂₆N₃O₃+

SMILES:

O(CC(=O)NCC(=O)N1CC[NH+](CC1)Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C21H25N3O3/c25-20(17-27-19-9-5-2-6-10-19)22-15-21(26)24-13-11-23(12-14-24)16-18-7-3-1-4-8-18/h1-10H,11-17H2,(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4576 kcal/mol

Physical Properties
Molecular Weight: 368.457 g/mol	logS: -3.46465	SlogP: 0.3753	Reactive groups: 0

Topological Properties
Globularity: 0.0252486	Sterimol/B1: 2.98395	Sterimol/B2: 3.06776	Sterimol/B3: 4.07481
Sterimol/B4: 7.07553	Sterimol/L: 22.3442

Surface and Volume Properties
Accessible surface: 692.052	Positive charged surface: 465.89	Negative charged surface: 226.162	Volume: 372.625
Hydrophobic surface: 575.352	Hydrophilic surface: 116.7

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Ions/Tautomers related molecules

MMs01636181
ENAMINE-ZINC05703715