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MMsINC code: MMs00830833

Type: Ionized
Formula: C₂₀H₂₉N₂O₂+

SMILES:

O=C1CCCc2c1n(c1c2cc(cc1)C)CC(O)C[NH+](CC)CC

InChI:

InChI=1/C20H28N2O2/c1-4-21(5-2)12-15(23)13-22-18-10-9-14(3)11-17(18)16-7-6-8-19(24)20(16)22/h9-11,15,23H,4-8,12-13H2,1-3H3/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6954 kcal/mol

Physical Properties
Molecular Weight: 329.464 g/mol	logS: -3.09348	SlogP: 2.02069	Reactive groups: 0

Topological Properties
Globularity: 0.100804	Sterimol/B1: 2.19222	Sterimol/B2: 5.64424	Sterimol/B3: 6.02582
Sterimol/B4: 6.31077	Sterimol/L: 14.7847

Surface and Volume Properties
Accessible surface: 605.949	Positive charged surface: 445.892	Negative charged surface: 155.368	Volume: 349.5
Hydrophobic surface: 506.24	Hydrophilic surface: 99.709

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:

MMs00830832
CHEMDIV-ZINC00074824