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NCID-ZINC05663018

MMsINC code: MMs02483979

Type: Ionized
Formula: C₂₂H₃₀N₃O₂+

SMILES:

O=C(NCc1ccccc1)C(NC(=O)C)CCCC[NH2+]Cc1ccccc1

InChI:

InChI=1/C22H29N3O2/c1-18(26)25-21(22(27)24-17-20-12-6-3-7-13-20)14-8-9-15-23-16-19-10-4-2-5-11-19/h2-7,10-13,21,23H,8-9,14-17H2,1H3,(H,24,27)(H,25,26)/p+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7542 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 368.501 g/mol	logS: -3.8267	SlogP: 2.2742	Reactive groups: 0

Topological Properties
Globularity: 0.0574328	Sterimol/B1: 1.99432	Sterimol/B2: 3.32377	Sterimol/B3: 3.96163
Sterimol/B4: 13.0319	Sterimol/L: 17.6613

Surface and Volume Properties
Accessible surface: 737.754	Positive charged surface: 490.149	Negative charged surface: 247.605	Volume: 390
Hydrophobic surface: 618.883	Hydrophilic surface: 118.871

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02483978
NCID-ZINC05663018