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CHEMDIV-ZINC03958337

MMsINC code: MMs00921745

Type: Ionized
Formula: C₂₁H₃₂N₃O₂+

SMILES:

O=C1N(CCc2ccccc2)C(CC1)C(=O)NCCC[NH+]1CCCCC1

InChI:

InChI=1/C21H31N3O2/c25-20-11-10-19(24(20)17-12-18-8-3-1-4-9-18)21(26)22-13-7-16-23-14-5-2-6-15-23/h1,3-4,8-9,19H,2,5-7,10-17H2,(H,22,26)/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9704 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 358.506 g/mol	logS: -2.72101	SlogP: 0.79517	Reactive groups: 0

Topological Properties
Globularity: 0.0731267	Sterimol/B1: 2.53252	Sterimol/B2: 3.11099	Sterimol/B3: 5.11548
Sterimol/B4: 9.56507	Sterimol/L: 18.6823

Surface and Volume Properties
Accessible surface: 685.137	Positive charged surface: 508.297	Negative charged surface: 176.84	Volume: 379.5
Hydrophobic surface: 588.177	Hydrophilic surface: 96.96

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:

MMs00921744
CHEMDIV-ZINC03958337