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MMsINC code: MMs00991593

Type: Ionized
Formula: C₂₁H₂₉N₄O₂+

SMILES:

O=C(c1ccccc1)c1n(ccc1)CC(=O)NCCC[NH+]1CCN(CC1)C

InChI:

InChI=1/C21H28N4O2/c1-23-13-15-24(16-14-23)11-6-10-22-20(26)17-25-12-5-9-19(25)21(27)18-7-3-2-4-8-18/h2-5,7-9,12H,6,10-11,13-17H2,1H3,(H,22,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7253 kcal/mol

Physical Properties
Molecular Weight: 369.489 g/mol	logS: -2.24241	SlogP: 0.3221	Reactive groups: 0

Topological Properties
Globularity: 0.0448302	Sterimol/B1: 3.34279	Sterimol/B2: 4.23654	Sterimol/B3: 5.31348
Sterimol/B4: 6.06832	Sterimol/L: 19.3593

Surface and Volume Properties
Accessible surface: 684.711	Positive charged surface: 505.238	Negative charged surface: 179.473	Volume: 382.875
Hydrophobic surface: 588.98	Hydrophilic surface: 95.731

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

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:

MMs00991592
CHEMDIV-ZINC05142413