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CHEMDIV-ZINC06817323

MMsINC code: MMs01040829

Type: Ionized
Formula: C₂₁H₂₉N₄O₂+

SMILES:

O=C1N(N=C(c2c1cccc2)CC=1CC[NH+](CC=1)C)CC(=O)NC(CC)C

InChI:

InChI=1/C21H28N4O2/c1-4-15(2)22-20(26)14-25-21(27)18-8-6-5-7-17(18)19(23-25)13-16-9-11-24(3)12-10-16/h5-9,15H,4,10-14H2,1-3H3,(H,22,26)/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4133 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 369.489 g/mol	logS: -3.41581	SlogP: 0.9961	Reactive groups: 0

Topological Properties
Globularity: 0.141586	Sterimol/B1: 2.12915	Sterimol/B2: 5.09467	Sterimol/B3: 6.44236
Sterimol/B4: 8.34219	Sterimol/L: 14.5077

Surface and Volume Properties
Accessible surface: 649.171	Positive charged surface: 488.605	Negative charged surface: 160.566	Volume: 378.25
Hydrophobic surface: 487.119	Hydrophilic surface: 162.052

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01040828
CHEMDIV-ZINC06817323