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MMsINC code: MMs01230828

Type: Ionized
Formula: C₁₉H₃₃N₂O₂+

SMILES:

O(CC(O)CN1CC[NH+](CC1)CC)c1cc(ccc1C(C)C)C

InChI:

InChI=1/C19H32N2O2/c1-5-20-8-10-21(11-9-20)13-17(22)14-23-19-12-16(4)6-7-18(19)15(2)3/h6-7,12,15,17,22H,5,8-11,13-14H2,1-4H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1607 kcal/mol

Physical Properties
Molecular Weight: 321.485 g/mol	logS: -3.14499	SlogP: 1.07852	Reactive groups: 0

Topological Properties
Globularity: 0.037081	Sterimol/B1: 3.16201	Sterimol/B2: 4.08174	Sterimol/B3: 5.45356
Sterimol/B4: 5.58616	Sterimol/L: 19.0759

Surface and Volume Properties
Accessible surface: 653.978	Positive charged surface: 510.911	Negative charged surface: 143.066	Volume: 355.5
Hydrophobic surface: 534.365	Hydrophilic surface: 119.613

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs01230827
ENAMINE-ZINC00448031