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PUBCHEM-ZINC06064541

MMsINC code: MMs03519106

Type: Ionized
Formula: C₂₀H₂₇N₄O₄+

SMILES:

O1CC[NH+](CC1)CCC\N=C(\C)/C1C(=O)N(c2ccc(cc2)C)C(=O)NC1=O

InChI:

InChI=1/C20H26N4O4/c1-14-4-6-16(7-5-14)24-19(26)17(18(25)22-20(24)27)15(2)21-8-3-9-23-10-12-28-13-11-23/h4-7,17H,3,8-13H2,1-2H3,(H,22,25,27)/p+1/b21-15-/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8484 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 387.46 g/mol	logS: -3.27629	SlogP: -0.03988	Reactive groups: 0

Topological Properties
Globularity: 0.0641356	Sterimol/B1: 2.68625	Sterimol/B2: 3.93534	Sterimol/B3: 4.40681
Sterimol/B4: 6.997	Sterimol/L: 19.6857

Surface and Volume Properties
Accessible surface: 668.276	Positive charged surface: 466.845	Negative charged surface: 201.431	Volume: 374.75
Hydrophobic surface: 502.621	Hydrophilic surface: 165.655

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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:

MMs03519103
PUBCHEM-ZINC06064541