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PUBCHEM-ZINC05422756

MMsINC code: MMs03264870

Type: Ionized
Formula: C₂₁H₂₇N₂O₂+

SMILES:

O(C(=O)C1n2c3C4[NH+](CCCC4(C1)CC)CCc3c1c2cccc1)C

InChI:

InChI=1/C21H26N2O2/c1-3-21-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(18(15)19(21)22)17(13-21)20(24)25-2/h4-5,7-8,17,19H,3,6,9-13H2,1-2H3/p+1/t17-,19-,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8083 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 339.459 g/mol	logS: -3.85712	SlogP: 2.62237	Reactive groups: 0

Topological Properties
Globularity: 0.155492	Sterimol/B1: 3.7593	Sterimol/B2: 3.84774	Sterimol/B3: 4.27615
Sterimol/B4: 8.18041	Sterimol/L: 12.9641

Surface and Volume Properties
Accessible surface: 564.148	Positive charged surface: 419.156	Negative charged surface: 139.778	Volume: 345
Hydrophobic surface: 491.216	Hydrophilic surface: 72.932

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

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:

MMs03264869
PUBCHEM-ZINC05422756