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MMsINC code: MMs01180175

Type: Neutral
Formula: C₂₀H₂₈N₄O₃+2

SMILES:

O1CC[NH+](CC1)CCN(C(=O)c1cc2CCOc2cc1)Cc1[nH+]ccn1C

InChI:

InChI=1/C20H26N4O3/c1-22-6-5-21-19(22)15-24(8-7-23-9-12-26-13-10-23)20(25)17-2-3-18-16(14-17)4-11-27-18/h2-3,5-6,14H,4,7-13,15H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.231 kcal/mol

Physical Properties
Molecular Weight: 372.469 g/mol	logS: -1.89781	SlogP: -0.04283	Reactive groups: 0

Topological Properties
Globularity: 0.120217	Sterimol/B1: 2.29143	Sterimol/B2: 2.73809	Sterimol/B3: 6.02605
Sterimol/B4: 9.3181	Sterimol/L: 16.9299

Surface and Volume Properties
Accessible surface: 647.026	Positive charged surface: 556.513	Negative charged surface: 90.513	Volume: 372.75
Hydrophobic surface: 502.143	Hydrophilic surface: 144.883

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 3
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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Ions/Tautomers related molecules

MMs01180177
COMGENEX-ZINC06677677