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CHEMDIV-ZINC06894512

MMsINC code: MMs01056141

Type: Ionized
Formula: C₂₀H₂₇N₄O₂+

SMILES:

O=C1Nc2c(cccc2)C12N1C(CC2C(=O)N2CC[NH+](CC2)C)CCC1

InChI:

InChI=1/C20H26N4O2/c1-22-9-11-23(12-10-22)18(25)16-13-14-5-4-8-24(14)20(16)15-6-2-3-7-17(15)21-19(20)26/h2-3,6-7,14,16H,4-5,8-13H2,1H3,(H,21,26)/p+1/t14-,16-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6504 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 355.462 g/mol	logS: -2.35565	SlogP: -0.0133	Reactive groups: 0

Topological Properties
Globularity: 0.201065	Sterimol/B1: 4.29941	Sterimol/B2: 4.53314	Sterimol/B3: 4.83661
Sterimol/B4: 5.62081	Sterimol/L: 14.6087

Surface and Volume Properties
Accessible surface: 551.465	Positive charged surface: 444.011	Negative charged surface: 107.454	Volume: 349.875
Hydrophobic surface: 427.18	Hydrophilic surface: 124.285

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

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:

MMs01056140
CHEMDIV-ZINC06894512