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CHEMBRIDGE-ZINC04687361

MMsINC code: MMs00776807

Type: Ionized
Formula: C₂₀H₂₇N₄O₂+

SMILES:

O=[N+]([O-])c1ccc(N2CC[NH2+]CC2)cc1NC(CCc1ccccc1)C

InChI:

InChI=1/C20H26N4O2/c1-16(7-8-17-5-3-2-4-6-17)22-19-15-18(9-10-20(19)24(25)26)23-13-11-21-12-14-23/h2-6,9-10,15-16,21-22H,7-8,11-14H2,1H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.642 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 355.462 g/mol	logS: -4.14872	SlogP: 2.41137	Reactive groups: 0

Topological Properties
Globularity: 0.0723268	Sterimol/B1: 2.19159	Sterimol/B2: 4.15078	Sterimol/B3: 6.23476
Sterimol/B4: 7.43863	Sterimol/L: 18.4943

Surface and Volume Properties
Accessible surface: 647.173	Positive charged surface: 439.482	Negative charged surface: 207.691	Volume: 360.5
Hydrophobic surface: 493.088	Hydrophilic surface: 154.085

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs00776806
CHEMBRIDGE-ZINC04687361