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PUBCHEM-ZINC05979263

MMsINC code: MMs03474655

Type: Ionized
Formula: C₂₁H₂₉N₄O₂+

SMILES:

O=C(N\C(=C\c1n(ccc1)C)\C(=O)NCC[NH+](CC)CC)c1ccccc1

InChI:

InChI=1/C21H28N4O2/c1-4-25(5-2)15-13-22-21(27)19(16-18-12-9-14-24(18)3)23-20(26)17-10-7-6-8-11-17/h6-12,14,16H,4-5,13,15H2,1-3H3,(H,22,27)(H,23,26)/p+1/b19-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5589 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 369.489 g/mol	logS: -3.06092	SlogP: 1.1961	Reactive groups: 0

Topological Properties
Globularity: 0.0751871	Sterimol/B1: 2.49503	Sterimol/B2: 5.22049	Sterimol/B3: 5.38929
Sterimol/B4: 8.05109	Sterimol/L: 16.3748

Surface and Volume Properties
Accessible surface: 702.476	Positive charged surface: 480.5	Negative charged surface: 221.976	Volume: 386
Hydrophobic surface: 571.656	Hydrophilic surface: 130.82

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs03474654
PUBCHEM-ZINC05979263