MMsINC Database Search


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MMsINC code: MMs00519199

Type: Ionized
Formula: C₂₅H₃₅N₃O₃+2

SMILES:

Oc1ccc2n(c(C[NH+](CC)CC)c(c2c1C[NH+](C)C)C(OCC)=O)-c1ccccc1

InChI:

InChI=1/C25H33N3O3/c1-6-27(7-2)17-21-24(25(30)31-8-3)23-19(16-26(4)5)22(29)15-14-20(23)28(21)18-12-10-9-11-13-18/h9-15,29H,6-8,16-17H2,1-5H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.877 kcal/mol

Physical Properties
Molecular Weight: 425.573 g/mol	logS: -4.2411	SlogP: 2.1148	Reactive groups: 0

Topological Properties
Globularity: 0.16578	Sterimol/B1: 2.53199	Sterimol/B2: 4.46242	Sterimol/B3: 6.41619
Sterimol/B4: 8.92945	Sterimol/L: 14.8604

Surface and Volume Properties
Accessible surface: 688.52	Positive charged surface: 513.543	Negative charged surface: 171.882	Volume: 446.375
Hydrophobic surface: 543.581	Hydrophilic surface: 144.939

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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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Parent related molecule:

MMs00519198
CHEMBLOCK-ZINC01422611