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MMsINC code: MMs01252443

Type: Neutral
Formula: C₁₇H₂₅N₂O₃+

SMILES:

O1CCCC1C(=O)N1CC[NH+](CC1)CC(O)c1ccccc1

InChI:

InChI=1/C17H24N2O3/c20-15(14-5-2-1-3-6-14)13-18-8-10-19(11-9-18)17(21)16-7-4-12-22-16/h1-3,5-6,15-16,20H,4,7-13H2/p+1/t15-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5283 kcal/mol

Physical Properties
Molecular Weight: 305.398 g/mol	logS: -1.93984	SlogP: -0.2784	Reactive groups: 0

Topological Properties
Globularity: 0.0640504	Sterimol/B1: 2.67638	Sterimol/B2: 3.17754	Sterimol/B3: 4.37971
Sterimol/B4: 5.47509	Sterimol/L: 18.4321

Surface and Volume Properties
Accessible surface: 575.853	Positive charged surface: 428.717	Negative charged surface: 147.136	Volume: 311.625
Hydrophobic surface: 476.962	Hydrophilic surface: 98.891

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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

MMs01252444
ENAMINE-ZINC02616064