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PUBCHEM-ZINC03622146

MMsINC code: MMs03024553

Type: Ionized
Formula: C₂₁H₂₇N₂O₂+

SMILES:

O(C(=O)N(C)C)C1CCC[NH2+]C1C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H26N2O2/c1-23(2)21(24)25-18-14-9-15-22-20(18)19(16-10-5-3-6-11-16)17-12-7-4-8-13-17/h3-8,10-13,18-20,22H,9,14-15H2,1-2H3/p+1/t18-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4298 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 339.459 g/mol	logS: -3.5007	SlogP: 2.6111	Reactive groups: 0

Topological Properties
Globularity: 0.177625	Sterimol/B1: 2.99277	Sterimol/B2: 4.81091	Sterimol/B3: 5.79983
Sterimol/B4: 6.46022	Sterimol/L: 14.9953

Surface and Volume Properties
Accessible surface: 583.714	Positive charged surface: 442.835	Negative charged surface: 140.879	Volume: 357.5
Hydrophobic surface: 536.403	Hydrophilic surface: 47.311

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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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Parent related molecule:

MMs03024552
PUBCHEM-ZINC03622146